REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3fns_1_A DATA FIRST_RESID 0 DATA SEQUENCE EFDNVELKDL ANVLSFGEAK LGDNGQKFNF LFHTASSNVW VPSIKcTSES DATA SEQUENCE cESKNHYDSS KSKTYEKDDT PVKLTSKAGT ISGIFSKDLV TIGKLSVXPY DATA SEQUENCE KFIEMTEIVE PFYSESDVDG VFGLGWKDLS IGSIDPYIVE LKTQNKIEQA DATA SEQUENCE VYSIYLPPEN KNKGYLTIGG IEERFFDGPL NYEKLNHDLM WQVDLDXVHF DATA SEQUENCE XGXNXVSSKK ANVILDSATS VITVPTEFFN QFVESASVFK VPFSLYVTTc DATA SEQUENCE GNXTKLPTLE YRSPNKVYTL EPKQYLEPES ALcMLNIVPI DLEXXXKNTF DATA SEQUENCE VLGDPFMRKY FTVYDYDNHT VGFALAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.411 176.600 -0.315 0.000 1.382 0 E CA 0.000 56.154 56.400 -0.410 0.000 0.976 0 E CB 0.000 29.420 29.700 -0.466 0.000 0.812 1 F N 2.430 122.380 119.950 -0.001 0.000 2.456 1 F HA 0.335 4.863 4.527 0.002 0.000 0.306 1 F C 0.850 176.670 175.800 0.033 0.000 1.278 1 F CA -0.012 58.004 58.000 0.027 0.000 1.264 1 F CB 0.161 39.193 39.000 0.053 0.000 1.253 1 F HN -0.092 nan 8.300 nan 0.000 0.554 2 D N 0.579 121.149 120.400 0.284 0.000 2.316 2 D HA 0.165 4.805 4.640 -0.001 0.000 0.245 2 D C -1.061 175.338 176.300 0.165 0.000 1.171 2 D CA -0.142 53.960 54.000 0.171 0.000 0.856 2 D CB -0.057 40.825 40.800 0.137 0.000 1.090 2 D HN 0.323 nan 8.370 nan 0.000 0.476 3 N N 3.423 122.216 118.700 0.155 0.000 2.442 3 N HA 0.253 4.992 4.740 -0.001 0.000 0.274 3 N C -1.317 174.321 175.510 0.213 0.000 1.002 3 N CA -0.597 52.575 53.050 0.203 0.000 0.910 3 N CB 2.333 40.940 38.487 0.199 0.000 1.244 3 N HN 0.199 nan 8.380 nan 0.000 0.492 4 V N 2.178 122.185 119.914 0.156 0.000 2.539 4 V HA 0.212 4.332 4.120 -0.001 0.000 0.292 4 V C 0.026 176.207 176.094 0.145 0.000 1.045 4 V CA -0.560 61.817 62.300 0.129 0.000 0.945 4 V CB 1.365 33.204 31.823 0.027 0.000 0.993 4 V HN 0.541 nan 8.190 nan 0.000 0.464 5 E N 5.950 126.212 120.200 0.104 0.000 2.338 5 E HA 0.336 4.686 4.350 -0.001 0.000 0.272 5 E C -0.991 175.571 176.600 -0.062 0.000 1.029 5 E CA -0.194 56.143 56.400 -0.106 0.000 0.872 5 E CB 1.203 30.869 29.700 -0.057 0.000 1.015 5 E HN 0.508 nan 8.360 nan 0.000 0.417 6 L N 2.994 124.130 121.223 -0.145 0.000 2.334 6 L HA 0.423 4.763 4.340 -0.001 0.000 0.275 6 L C 0.291 177.170 176.870 0.014 0.000 1.036 6 L CA -0.811 54.025 54.840 -0.006 0.000 0.807 6 L CB 0.876 42.924 42.059 -0.019 0.000 1.231 6 L HN 0.260 nan 8.230 nan 0.000 0.438 7 K N 1.018 121.493 120.400 0.124 0.000 2.328 7 K HA 0.327 4.646 4.320 -0.001 0.000 0.246 7 K C -1.283 175.431 176.600 0.189 0.000 0.955 7 K CA -0.893 55.459 56.287 0.108 0.000 0.817 7 K CB 2.317 34.862 32.500 0.075 0.000 1.208 7 K HN 0.517 nan 8.250 nan 0.000 0.432 8 D N 1.806 122.267 120.400 0.102 0.000 2.308 8 D HA 0.091 4.731 4.640 -0.001 0.000 0.251 8 D C 0.306 176.612 176.300 0.011 0.000 1.127 8 D CA -0.187 53.876 54.000 0.105 0.000 0.876 8 D CB 0.697 41.526 40.800 0.049 0.000 1.176 8 D HN 0.159 nan 8.370 nan 0.000 0.446 9 L N 2.898 124.117 121.223 -0.006 0.000 2.600 9 L HA 0.414 4.754 4.340 -0.001 0.000 0.213 9 L C 0.420 177.231 176.870 -0.098 0.000 1.045 9 L CA 0.580 55.269 54.840 -0.253 0.000 0.863 9 L CB -0.205 41.300 42.059 -0.922 0.000 1.189 9 L HN 0.629 nan 8.230 nan 0.000 0.484 10 A N -0.444 122.390 122.820 0.024 0.000 3.339 10 A HA 0.338 4.657 4.320 -0.001 0.000 0.219 10 A C 0.404 178.015 177.584 0.045 0.000 0.974 10 A CA -0.094 51.954 52.037 0.019 0.000 1.050 10 A CB -0.350 18.651 19.000 0.002 0.000 1.271 10 A HN 0.446 nan 8.150 nan 0.000 0.565 11 N N -1.412 117.318 118.700 0.050 0.000 2.936 11 N HA -0.169 4.571 4.740 -0.001 0.000 0.236 11 N C -0.052 175.502 175.510 0.074 0.000 0.930 11 N CA 1.260 54.341 53.050 0.052 0.000 0.966 11 N CB -0.738 37.770 38.487 0.035 0.000 1.090 11 N HN 0.957 nan 8.380 nan 0.000 0.592 12 V N 1.541 121.533 119.914 0.131 0.000 2.409 12 V HA 0.561 4.680 4.120 -0.001 0.000 0.291 12 V C -0.238 175.989 176.094 0.222 0.000 1.020 12 V CA -0.552 61.835 62.300 0.145 0.000 0.848 12 V CB 1.644 33.544 31.823 0.130 0.000 0.990 12 V HN 0.165 nan 8.190 nan 0.000 0.430 13 L N 7.070 128.355 121.223 0.103 0.000 2.426 13 L HA 0.583 4.922 4.340 -0.001 0.000 0.255 13 L C 0.248 177.125 176.870 0.012 0.000 1.080 13 L CA 0.297 55.200 54.840 0.106 0.000 0.960 13 L CB 1.089 43.173 42.059 0.042 0.000 1.326 13 L HN 0.939 nan 8.230 nan 0.000 0.441 14 S N 0.928 116.567 115.700 -0.101 0.000 2.612 14 S HA 0.381 4.851 4.470 -0.001 0.000 0.203 14 S C -0.740 173.693 174.600 -0.278 0.000 0.965 14 S CA -0.601 57.510 58.200 -0.148 0.000 1.157 14 S CB -0.505 62.612 63.200 -0.139 0.000 1.526 14 S HN 0.205 nan 8.310 nan 0.000 0.423 15 F N 1.045 121.082 119.950 0.146 0.000 2.480 15 F HA 0.917 5.444 4.527 -0.001 0.000 0.329 15 F C 0.985 176.906 175.800 0.202 0.000 1.091 15 F CA -0.250 57.834 58.000 0.140 0.000 0.972 15 F CB 2.106 41.139 39.000 0.055 0.000 1.150 15 F HN 0.525 nan 8.300 nan 0.000 0.467 16 G N 0.978 110.019 108.800 0.401 0.000 2.600 16 G HA2 0.459 4.418 3.960 -0.001 0.000 0.293 16 G HA3 0.459 4.418 3.960 -0.001 0.000 0.293 16 G C -2.180 172.907 174.900 0.312 0.000 1.408 16 G CA -0.754 44.597 45.100 0.418 0.000 0.782 16 G HN 0.536 nan 8.290 nan 0.000 0.482 17 E N -0.697 119.683 120.200 0.301 0.000 2.191 17 E HA 0.670 5.019 4.350 -0.001 0.000 0.278 17 E C -0.302 176.495 176.600 0.328 0.000 0.972 17 E CA -0.647 55.907 56.400 0.257 0.000 0.804 17 E CB 1.660 31.460 29.700 0.167 0.000 1.110 17 E HN 0.828 nan 8.360 nan 0.000 0.394 18 A N 3.784 126.854 122.820 0.416 0.000 2.556 18 A HA 0.602 4.921 4.320 -0.001 0.000 0.294 18 A C -1.348 176.499 177.584 0.439 0.000 1.091 18 A CA -0.848 51.412 52.037 0.371 0.000 0.704 18 A CB 1.538 20.690 19.000 0.254 0.000 1.300 18 A HN 0.575 nan 8.150 nan 0.000 0.406 19 K N 0.260 120.847 120.400 0.313 0.000 2.259 19 K HA 0.699 5.019 4.320 -0.001 0.000 0.252 19 K C -1.641 175.120 176.600 0.268 0.000 0.936 19 K CA -0.600 55.871 56.287 0.307 0.000 0.810 19 K CB 1.976 34.600 32.500 0.206 0.000 1.143 19 K HN 0.398 nan 8.250 nan 0.000 0.427 20 L N 1.494 122.910 121.223 0.322 0.000 2.346 20 L HA 0.565 4.904 4.340 -0.001 0.000 0.276 20 L C 0.317 177.368 176.870 0.302 0.000 1.006 20 L CA 0.485 55.438 54.840 0.188 0.000 0.817 20 L CB 1.654 43.676 42.059 -0.063 0.000 1.272 20 L HN 0.878 nan 8.230 nan 0.000 0.421 21 G N 2.481 111.453 108.800 0.287 0.000 2.829 21 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.628 21 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.628 21 G C 0.399 175.439 174.900 0.233 0.000 1.412 21 G CA -0.162 45.133 45.100 0.325 0.000 0.864 21 G HN 0.626 nan 8.290 nan 0.000 0.544 22 D N 0.501 121.025 120.400 0.207 0.000 2.242 22 D HA -0.196 4.444 4.640 -0.001 0.000 0.190 22 D C 2.096 178.471 176.300 0.126 0.000 1.012 22 D CA 2.130 56.220 54.000 0.150 0.000 0.875 22 D CB -0.068 40.812 40.800 0.134 0.000 0.922 22 D HN 0.678 nan 8.370 nan 0.000 0.448 23 N N -0.263 118.514 118.700 0.127 0.000 2.322 23 N HA 0.114 4.854 4.740 -0.001 0.000 0.216 23 N C 0.711 176.281 175.510 0.100 0.000 1.144 23 N CA 0.660 53.767 53.050 0.096 0.000 0.830 23 N CB -0.208 38.323 38.487 0.074 0.000 1.034 23 N HN 0.084 nan 8.380 nan 0.000 0.484 24 G N 1.200 110.077 108.800 0.128 0.000 2.332 24 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.277 24 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.277 24 G C -0.396 174.575 174.900 0.118 0.000 0.884 24 G CA 0.150 45.331 45.100 0.134 0.000 1.251 24 G HN 0.601 nan 8.290 nan 0.000 0.462 25 Q N -0.175 119.721 119.800 0.159 0.000 2.300 25 Q HA 0.283 4.622 4.340 -0.001 0.000 0.280 25 Q C 0.668 176.670 176.000 0.004 0.000 1.033 25 Q CA 0.528 56.375 55.803 0.074 0.000 0.903 25 Q CB 0.766 29.618 28.738 0.190 0.000 1.195 25 Q HN 0.527 nan 8.270 nan 0.000 0.386 26 K N 2.213 122.464 120.400 -0.249 0.000 2.143 26 K HA 0.527 4.847 4.320 -0.001 0.000 0.272 26 K C -0.988 175.232 176.600 -0.632 0.000 1.001 26 K CA -0.209 55.955 56.287 -0.205 0.000 0.915 26 K CB 0.838 33.259 32.500 -0.132 0.000 1.047 26 K HN 0.334 nan 8.250 nan 0.000 0.458 27 F N 0.345 120.251 119.950 -0.073 0.000 2.613 27 F HA 0.292 4.819 4.527 -0.001 0.000 0.310 27 F C -0.162 175.444 175.800 -0.323 0.000 1.085 27 F CA -1.220 56.596 58.000 -0.307 0.000 0.945 27 F CB 1.479 40.085 39.000 -0.658 0.000 1.298 27 F HN 0.316 nan 8.300 nan 0.000 0.455 28 N N 2.115 120.708 118.700 -0.179 0.000 2.420 28 N HA 0.355 5.095 4.740 -0.001 0.000 0.249 28 N C -1.282 174.094 175.510 -0.223 0.000 1.033 28 N CA -0.093 52.889 53.050 -0.115 0.000 0.944 28 N CB 0.465 38.913 38.487 -0.065 0.000 1.113 28 N HN 0.349 nan 8.380 nan 0.000 0.502 29 F N 0.913 120.844 119.950 -0.031 0.000 2.425 29 F HA 0.354 4.881 4.527 -0.000 0.000 0.331 29 F C 0.813 176.513 175.800 -0.167 0.000 1.085 29 F CA -0.995 56.902 58.000 -0.172 0.000 1.028 29 F CB 1.595 40.297 39.000 -0.498 0.000 1.177 29 F HN 0.099 nan 8.300 nan 0.000 0.487 30 L N 4.702 126.006 121.223 0.135 0.000 2.283 30 L HA 0.334 4.674 4.340 -0.001 0.000 0.287 30 L C -1.151 175.644 176.870 -0.125 0.000 1.073 30 L CA -0.238 54.527 54.840 -0.125 0.000 0.822 30 L CB 0.007 42.014 42.059 -0.086 0.000 1.186 30 L HN 0.518 nan 8.230 nan 0.000 0.436 31 F N 5.035 124.939 119.950 -0.077 0.000 2.438 31 F HA 0.210 4.738 4.527 0.000 0.000 0.360 31 F C 0.636 176.433 175.800 -0.006 0.000 1.118 31 F CA -0.084 57.885 58.000 -0.053 0.000 1.164 31 F CB 0.241 39.133 39.000 -0.181 0.000 1.131 31 F HN 0.498 nan 8.300 nan 0.000 0.527 32 H N 2.762 121.908 119.070 0.127 0.000 2.638 32 H HA 0.135 4.691 4.556 -0.001 0.000 0.317 32 H C 0.802 176.194 175.328 0.105 0.000 1.006 32 H CA -0.444 55.647 56.048 0.072 0.000 1.222 32 H CB 1.486 31.289 29.762 0.068 0.000 1.419 32 H HN 0.775 nan 8.280 nan 0.000 0.489 33 T N 0.874 115.473 114.554 0.076 0.000 3.035 33 T HA 0.012 4.362 4.350 -0.001 0.000 0.268 33 T C 1.429 176.196 174.700 0.113 0.000 1.109 33 T CA 0.622 62.765 62.100 0.072 0.000 1.119 33 T CB 0.164 68.995 68.868 -0.062 0.000 0.900 33 T HN 0.455 nan 8.240 nan 0.000 0.503 34 A N 1.080 123.728 122.820 -0.286 0.000 2.500 34 A HA 0.641 4.961 4.320 -0.001 0.000 0.267 34 A C 0.973 178.302 177.584 -0.424 0.000 1.290 34 A CA -0.203 51.664 52.037 -0.283 0.000 0.928 34 A CB -0.041 18.876 19.000 -0.139 0.000 1.066 34 A HN 0.622 nan 8.150 nan 0.000 0.516 35 S N -2.264 113.190 115.700 -0.411 0.000 2.697 35 S HA 0.663 5.133 4.470 -0.001 0.000 0.289 35 S C -0.030 174.622 174.600 0.088 0.000 1.149 35 S CA -0.070 58.095 58.200 -0.059 0.000 0.850 35 S CB 1.658 64.909 63.200 0.085 0.000 1.151 35 S HN 0.110 nan 8.310 nan 0.000 0.491 36 S N 0.399 116.197 115.700 0.163 0.000 2.937 36 S HA 0.406 4.876 4.470 -0.001 0.000 0.252 36 S C -0.639 174.055 174.600 0.156 0.000 1.022 36 S CA -0.516 57.779 58.200 0.158 0.000 1.079 36 S CB -0.515 62.769 63.200 0.139 0.000 1.035 36 S HN 0.711 nan 8.310 nan 0.000 0.594 37 N N 0.713 119.528 118.700 0.192 0.000 2.312 37 N HA 0.585 5.325 4.740 -0.001 0.000 0.296 37 N C -1.016 174.487 175.510 -0.012 0.000 1.193 37 N CA -0.764 52.314 53.050 0.047 0.000 0.773 37 N CB 2.014 40.422 38.487 -0.131 0.000 1.435 37 N HN 0.077 nan 8.380 nan 0.000 0.484 38 V N -0.632 119.159 119.914 -0.205 0.000 2.472 38 V HA 0.699 4.819 4.120 -0.001 0.000 0.290 38 V C -1.529 174.423 176.094 -0.237 0.000 1.037 38 V CA -0.442 61.673 62.300 -0.308 0.000 0.908 38 V CB 0.402 31.686 31.823 -0.898 0.000 0.985 38 V HN 0.635 nan 8.190 nan 0.000 0.454 39 W N 4.699 125.982 121.300 -0.028 0.000 2.600 39 W HA 0.740 5.399 4.660 -0.001 0.000 0.325 39 W C -0.438 176.104 176.519 0.038 0.000 1.034 39 W CA -0.746 56.607 57.345 0.014 0.000 1.226 39 W CB 1.947 31.409 29.460 0.003 0.000 1.379 39 W HN 0.760 nan 8.180 nan 0.000 0.466 40 V N 1.077 121.061 119.914 0.116 0.000 2.789 40 V HA 0.730 4.850 4.120 -0.001 0.000 0.311 40 V C -2.799 173.342 176.094 0.078 0.000 1.073 40 V CA -3.602 58.642 62.300 -0.094 0.000 0.921 40 V CB 1.992 33.450 31.823 -0.607 0.000 1.009 40 V HN 0.259 nan 8.190 nan 0.000 0.426 41 P HA 0.187 nan 4.420 nan 0.000 0.267 41 P C 0.015 177.507 177.300 0.320 0.000 1.209 41 P CA 0.575 63.812 63.100 0.227 0.000 0.763 41 P CB 0.688 32.491 31.700 0.171 0.000 0.816 42 S N 3.479 119.361 115.700 0.304 0.000 2.585 42 S HA 0.128 4.598 4.470 -0.001 0.000 0.273 42 S C 1.513 176.299 174.600 0.310 0.000 1.339 42 S CA -0.572 57.816 58.200 0.313 0.000 1.028 42 S CB -0.065 63.268 63.200 0.221 0.000 0.906 42 S HN 0.290 nan 8.310 nan 0.000 0.528 43 I N 3.497 124.176 120.570 0.183 0.000 2.335 43 I HA -0.110 4.059 4.170 -0.001 0.000 0.251 43 I C 1.930 178.019 176.117 -0.047 0.000 1.129 43 I CA 1.713 62.998 61.300 -0.025 0.000 1.402 43 I CB -0.936 37.018 38.000 -0.076 0.000 1.069 43 I HN 0.734 nan 8.210 nan 0.000 0.424 44 K N -0.475 119.938 120.400 0.022 0.000 2.515 44 K HA -0.104 4.216 4.320 -0.001 0.000 0.196 44 K C 1.036 177.664 176.600 0.048 0.000 1.038 44 K CA -0.011 56.289 56.287 0.022 0.000 0.967 44 K CB -0.392 32.129 32.500 0.035 0.000 0.780 44 K HN 0.317 nan 8.250 nan 0.000 0.483 45 c N 2.985 121.643 118.600 0.097 0.000 2.601 45 c HA -0.013 4.557 4.570 -0.001 0.000 0.405 45 c C 1.968 176.107 174.090 0.081 0.000 1.441 45 c CA 0.143 56.544 56.329 0.119 0.000 1.555 45 c CB -0.710 41.922 42.510 0.202 0.000 2.450 45 c HN 0.576 nan 8.230 nan 0.000 0.614 46 T N 2.328 116.920 114.554 0.062 0.000 3.100 46 T HA 0.095 4.445 4.350 -0.001 0.000 0.253 46 T C 0.667 175.397 174.700 0.050 0.000 1.118 46 T CA 0.121 62.247 62.100 0.042 0.000 1.058 46 T CB -0.130 68.756 68.868 0.030 0.000 0.953 46 T HN 0.638 nan 8.240 nan 0.000 0.515 47 S N 1.766 117.510 115.700 0.073 0.000 2.610 47 S HA 0.275 4.745 4.470 -0.001 0.000 0.273 47 S C 1.031 175.677 174.600 0.076 0.000 1.274 47 S CA -0.835 57.407 58.200 0.070 0.000 1.023 47 S CB 1.460 64.707 63.200 0.079 0.000 0.962 47 S HN 0.202 nan 8.310 nan 0.000 0.523 48 E N 1.864 122.097 120.200 0.055 0.000 2.118 48 E HA -0.133 4.217 4.350 -0.001 0.000 0.195 48 E C 2.100 178.730 176.600 0.051 0.000 0.992 48 E CA 1.547 57.973 56.400 0.042 0.000 0.804 48 E CB -0.423 29.290 29.700 0.023 0.000 0.741 48 E HN 0.728 nan 8.360 nan 0.000 0.458 49 S N 0.090 115.841 115.700 0.085 0.000 2.423 49 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 49 S C 2.258 176.910 174.600 0.086 0.000 1.014 49 S CA 0.842 59.108 58.200 0.110 0.000 0.965 49 S CB -0.504 62.862 63.200 0.277 0.000 0.785 49 S HN 0.227 nan 8.310 nan 0.000 0.495 50 c N 1.850 120.538 118.600 0.146 0.000 2.456 50 c HA 0.113 4.683 4.570 -0.001 0.000 0.279 50 c C 2.560 176.721 174.090 0.119 0.000 1.427 50 c CA -0.100 56.324 56.329 0.158 0.000 1.778 50 c CB -1.300 41.363 42.510 0.255 0.000 1.842 50 c HN 0.624 nan 8.230 nan 0.000 0.531 51 E N 0.608 120.862 120.200 0.090 0.000 2.033 51 E HA -0.239 4.110 4.350 -0.001 0.000 0.199 51 E C 2.234 178.865 176.600 0.052 0.000 1.011 51 E CA 1.710 58.164 56.400 0.090 0.000 0.815 51 E CB -0.225 29.496 29.700 0.035 0.000 0.755 51 E HN 0.483 nan 8.360 nan 0.000 0.451 52 S N -0.236 115.440 115.700 -0.041 0.000 2.522 52 S HA -0.015 4.454 4.470 -0.001 0.000 0.227 52 S C 0.334 174.851 174.600 -0.140 0.000 0.986 52 S CA 0.226 58.378 58.200 -0.081 0.000 0.929 52 S CB 0.116 63.250 63.200 -0.110 0.000 0.769 52 S HN -0.033 nan 8.310 nan 0.000 0.529 53 K N 2.563 122.838 120.400 -0.208 0.000 2.202 53 K HA 0.232 4.552 4.320 -0.001 0.000 0.264 53 K C 0.148 176.500 176.600 -0.413 0.000 1.010 53 K CA -0.259 55.843 56.287 -0.307 0.000 0.940 53 K CB 0.289 32.604 32.500 -0.309 0.000 0.983 53 K HN 0.127 nan 8.250 nan 0.000 0.475 54 N N 1.998 120.510 118.700 -0.312 0.000 2.454 54 N HA -0.005 4.735 4.740 -0.001 0.000 0.254 54 N C -0.632 174.715 175.510 -0.272 0.000 1.228 54 N CA 0.387 53.238 53.050 -0.332 0.000 0.900 54 N CB 0.273 38.475 38.487 -0.475 0.000 1.089 54 N HN 0.427 nan 8.380 nan 0.000 0.449 55 H N -0.049 119.053 119.070 0.053 0.000 2.569 55 H HA 0.229 4.785 4.556 -0.001 0.000 0.357 55 H C -0.826 174.742 175.328 0.401 0.000 1.153 55 H CA -0.694 55.504 56.048 0.250 0.000 1.193 55 H CB 1.225 31.054 29.762 0.110 0.000 1.602 55 H HN 0.473 nan 8.280 nan 0.000 0.523 56 Y N 1.751 122.373 120.300 0.536 0.000 2.313 56 Y HA 0.263 4.812 4.550 -0.001 0.000 0.332 56 Y C -0.803 175.226 175.900 0.216 0.000 1.071 56 Y CA -0.727 57.631 58.100 0.430 0.000 1.169 56 Y CB 0.891 39.525 38.460 0.289 0.000 1.192 56 Y HN 0.590 nan 8.280 nan 0.000 0.487 57 D N 3.523 123.617 120.400 -0.510 0.000 2.462 57 D HA 0.158 4.797 4.640 -0.001 0.000 0.245 57 D C 0.404 176.192 176.300 -0.853 0.000 1.122 57 D CA -0.091 53.597 54.000 -0.519 0.000 0.864 57 D CB 1.399 42.066 40.800 -0.222 0.000 1.098 57 D HN 0.681 nan 8.370 nan 0.000 0.541 58 S N 1.284 116.375 115.700 -1.015 0.000 2.428 58 S HA -0.162 4.308 4.470 -0.001 0.000 0.230 58 S C 1.798 176.112 174.600 -0.477 0.000 1.014 58 S CA 0.933 58.567 58.200 -0.943 0.000 0.957 58 S CB -0.250 62.056 63.200 -1.490 0.000 0.784 58 S HN 0.399 nan 8.310 nan 0.000 0.499 59 S N 1.772 117.276 115.700 -0.327 0.000 2.474 59 S HA 0.082 4.552 4.470 -0.001 0.000 0.235 59 S C 1.374 175.925 174.600 -0.082 0.000 0.997 59 S CA 0.332 58.447 58.200 -0.142 0.000 0.949 59 S CB -0.264 62.872 63.200 -0.107 0.000 0.766 59 S HN 0.341 nan 8.310 nan 0.000 0.517 60 K N 1.429 121.764 120.400 -0.109 0.000 2.374 60 K HA 0.316 4.636 4.320 -0.001 0.000 0.196 60 K C 0.321 176.927 176.600 0.010 0.000 1.023 60 K CA 0.078 56.338 56.287 -0.044 0.000 1.103 60 K CB 0.380 32.848 32.500 -0.052 0.000 0.848 60 K HN 0.381 nan 8.250 nan 0.000 0.528 61 S N 0.655 116.375 115.700 0.034 0.000 2.552 61 S HA 0.295 4.765 4.470 -0.001 0.000 0.314 61 S C 0.621 175.318 174.600 0.163 0.000 1.099 61 S CA -0.668 57.607 58.200 0.126 0.000 1.070 61 S CB 1.721 65.051 63.200 0.217 0.000 0.998 61 S HN 0.075 nan 8.310 nan 0.000 0.474 62 K N 2.197 122.680 120.400 0.139 0.000 2.288 62 K HA -0.039 4.280 4.320 -0.001 0.000 0.201 62 K C 1.490 178.182 176.600 0.153 0.000 1.048 62 K CA 1.614 57.979 56.287 0.129 0.000 0.956 62 K CB -0.169 32.386 32.500 0.092 0.000 0.746 62 K HN 0.840 nan 8.250 nan 0.000 0.461 63 T N -1.912 112.753 114.554 0.184 0.000 3.100 63 T HA -0.061 4.288 4.350 -0.001 0.000 0.253 63 T C 0.606 175.437 174.700 0.218 0.000 1.118 63 T CA -0.364 61.842 62.100 0.176 0.000 1.058 63 T CB -0.387 68.584 68.868 0.171 0.000 0.953 63 T HN 0.125 nan 8.240 nan 0.000 0.515 64 Y N 3.213 123.608 120.300 0.159 0.000 2.811 64 Y HA 0.160 4.710 4.550 -0.001 0.000 0.334 64 Y C -0.082 175.878 175.900 0.100 0.000 1.247 64 Y CA -0.547 57.660 58.100 0.178 0.000 1.526 64 Y CB 0.127 38.707 38.460 0.200 0.000 1.284 64 Y HN 0.247 nan 8.280 nan 0.000 0.586 65 E N 5.957 125.790 120.200 -0.612 0.000 2.220 65 E HA 0.166 4.516 4.350 -0.001 0.000 0.256 65 E C -1.112 174.943 176.600 -0.908 0.000 0.881 65 E CA -1.105 54.935 56.400 -0.601 0.000 0.766 65 E CB 1.321 30.855 29.700 -0.277 0.000 1.187 65 E HN 0.518 nan 8.360 nan 0.000 0.419 66 K N 3.101 122.997 120.400 -0.840 0.000 2.451 66 K HA -0.065 4.255 4.320 -0.001 0.000 0.280 66 K C -0.098 176.352 176.600 -0.250 0.000 1.020 66 K CA 0.564 56.555 56.287 -0.494 0.000 1.008 66 K CB 0.641 33.044 32.500 -0.162 0.000 0.917 66 K HN 0.511 nan 8.250 nan 0.000 0.478 67 D N 2.574 122.893 120.400 -0.134 0.000 3.239 67 D HA 0.010 4.650 4.640 -0.001 0.000 0.265 67 D C -0.228 176.065 176.300 -0.011 0.000 1.442 67 D CA 0.740 54.687 54.000 -0.090 0.000 1.178 67 D CB 0.248 40.983 40.800 -0.109 0.000 1.198 67 D HN 0.773 nan 8.370 nan 0.000 0.366 68 D N -0.366 120.059 120.400 0.041 0.000 2.876 68 D HA -0.118 4.521 4.640 -0.001 0.000 0.196 68 D C -0.605 175.728 176.300 0.055 0.000 1.014 68 D CA 1.072 55.107 54.000 0.058 0.000 1.012 68 D CB -1.599 39.233 40.800 0.053 0.000 1.080 68 D HN 0.189 nan 8.370 nan 0.000 0.438 69 T N 2.637 117.241 114.554 0.084 0.000 2.822 69 T HA 0.226 4.576 4.350 -0.001 0.000 0.288 69 T C -2.165 172.580 174.700 0.076 0.000 0.991 69 T CA -0.439 61.725 62.100 0.107 0.000 1.176 69 T CB 0.776 69.750 68.868 0.177 0.000 0.951 69 T HN 0.062 nan 8.240 nan 0.000 0.526 70 P HA 0.285 nan 4.420 nan 0.000 0.271 70 P C -0.849 176.420 177.300 -0.052 0.000 1.218 70 P CA -0.302 62.787 63.100 -0.018 0.000 0.780 70 P CB 0.675 32.377 31.700 0.003 0.000 0.901 71 V N 3.327 123.173 119.914 -0.113 0.000 2.709 71 V HA 0.474 4.593 4.120 -0.001 0.000 0.308 71 V C -0.007 176.071 176.094 -0.027 0.000 1.062 71 V CA -0.614 61.608 62.300 -0.131 0.000 0.901 71 V CB 2.087 33.679 31.823 -0.384 0.000 1.003 71 V HN 0.617 nan 8.190 nan 0.000 0.425 72 K N 3.903 124.315 120.400 0.021 0.000 2.565 72 K HA 0.782 5.102 4.320 -0.001 0.000 0.249 72 K C -1.806 174.838 176.600 0.074 0.000 0.958 72 K CA -0.736 55.581 56.287 0.049 0.000 0.806 72 K CB 2.445 34.963 32.500 0.029 0.000 1.194 72 K HN 0.453 nan 8.250 nan 0.000 0.434 73 L N 3.068 124.343 121.223 0.088 0.000 2.345 73 L HA 0.356 4.696 4.340 -0.001 0.000 0.274 73 L C -0.848 176.026 176.870 0.006 0.000 0.999 73 L CA 0.103 54.981 54.840 0.063 0.000 0.849 73 L CB 1.868 43.979 42.059 0.088 0.000 1.220 73 L HN 0.869 nan 8.230 nan 0.000 0.422 74 T N 0.850 115.408 114.554 0.006 0.000 2.767 74 T HA 0.766 5.115 4.350 -0.001 0.000 0.288 74 T C 0.055 174.746 174.700 -0.015 0.000 0.963 74 T CA -0.302 61.793 62.100 -0.008 0.000 1.019 74 T CB 1.428 70.296 68.868 0.000 0.000 0.923 74 T HN 0.621 nan 8.240 nan 0.000 0.468 75 S N 2.302 117.985 115.700 -0.028 0.000 2.704 75 S HA 0.472 4.942 4.470 -0.001 0.000 0.296 75 S C 0.893 175.481 174.600 -0.021 0.000 1.138 75 S CA -1.094 57.090 58.200 -0.026 0.000 0.875 75 S CB 1.698 64.873 63.200 -0.041 0.000 1.151 75 S HN 0.681 nan 8.310 nan 0.000 0.500 76 K N 0.481 120.872 120.400 -0.016 0.000 2.097 76 K HA 0.023 4.343 4.320 -0.001 0.000 0.205 76 K C 2.015 178.610 176.600 -0.009 0.000 1.050 76 K CA 1.299 57.580 56.287 -0.010 0.000 0.938 76 K CB -0.548 31.948 32.500 -0.006 0.000 0.718 76 K HN 0.672 nan 8.250 nan 0.000 0.442 77 A N 1.435 124.247 122.820 -0.013 0.000 2.206 77 A HA 0.194 4.514 4.320 -0.001 0.000 0.211 77 A C 0.895 178.470 177.584 -0.014 0.000 1.158 77 A CA 1.004 53.039 52.037 -0.003 0.000 0.761 77 A CB -0.014 18.987 19.000 0.002 0.000 0.801 77 A HN 0.425 nan 8.150 nan 0.000 0.473 78 G N -3.112 105.670 108.800 -0.030 0.000 2.356 78 G HA2 0.404 4.364 3.960 -0.001 0.000 0.300 78 G HA3 0.404 4.364 3.960 -0.001 0.000 0.300 78 G C -0.838 174.030 174.900 -0.053 0.000 1.331 78 G CA 0.059 45.135 45.100 -0.040 0.000 0.905 78 G HN 0.446 nan 8.290 nan 0.000 0.587 79 T N -0.188 114.334 114.554 -0.053 0.000 2.906 79 T HA 0.683 5.033 4.350 -0.001 0.000 0.295 79 T C -1.334 173.329 174.700 -0.061 0.000 1.061 79 T CA -0.539 61.532 62.100 -0.049 0.000 1.000 79 T CB 1.357 70.213 68.868 -0.021 0.000 1.103 79 T HN 1.102 nan 8.240 nan 0.000 0.486 80 I N 3.915 124.454 120.570 -0.051 0.000 2.534 80 I HA 0.592 4.762 4.170 -0.001 0.000 0.288 80 I C -0.699 175.459 176.117 0.068 0.000 1.077 80 I CA -0.398 60.889 61.300 -0.021 0.000 1.051 80 I CB 1.665 39.594 38.000 -0.118 0.000 1.234 80 I HN 0.809 nan 8.210 nan 0.000 0.425 81 S N 5.563 121.304 115.700 0.069 0.000 2.600 81 S HA 1.051 5.521 4.470 -0.001 0.000 0.300 81 S C -0.225 174.418 174.600 0.071 0.000 1.087 81 S CA -0.213 58.029 58.200 0.069 0.000 0.965 81 S CB 2.460 65.681 63.200 0.036 0.000 1.089 81 S HN 1.175 nan 8.310 nan 0.000 0.496 82 G N 0.152 108.965 108.800 0.022 0.000 2.364 82 G HA2 0.515 4.475 3.960 -0.001 0.000 0.286 82 G HA3 0.515 4.475 3.960 -0.001 0.000 0.286 82 G C -1.603 173.244 174.900 -0.089 0.000 1.241 82 G CA -0.332 44.765 45.100 -0.005 0.000 0.887 82 G HN 1.485 nan 8.290 nan 0.000 0.484 83 I N -3.073 117.424 120.570 -0.121 0.000 2.969 83 I HA 0.771 4.941 4.170 -0.001 0.000 0.307 83 I C -1.303 174.668 176.117 -0.243 0.000 1.149 83 I CA -1.219 59.996 61.300 -0.142 0.000 1.008 83 I CB 2.333 40.328 38.000 -0.009 0.000 1.232 83 I HN 0.259 nan 8.210 nan 0.000 0.435 84 F N 2.281 122.136 119.950 -0.159 0.000 2.456 84 F HA 0.501 5.027 4.527 -0.000 0.000 0.358 84 F C 0.589 176.227 175.800 -0.270 0.000 1.095 84 F CA 0.413 58.255 58.000 -0.264 0.000 1.216 84 F CB 1.341 40.191 39.000 -0.251 0.000 1.125 84 F HN 0.472 nan 8.300 nan 0.000 0.549 85 S N 2.837 118.376 115.700 -0.268 0.000 2.599 85 S HA 0.534 5.003 4.470 -0.001 0.000 0.287 85 S C -0.981 173.180 174.600 -0.732 0.000 1.105 85 S CA -1.075 56.919 58.200 -0.344 0.000 0.899 85 S CB 2.370 65.479 63.200 -0.152 0.000 1.100 85 S HN 0.510 nan 8.310 nan 0.000 0.482 86 K N 1.096 121.248 120.400 -0.413 0.000 2.207 86 K HA 0.642 4.962 4.320 -0.001 0.000 0.255 86 K C -1.708 174.912 176.600 0.034 0.000 0.941 86 K CA -0.417 55.694 56.287 -0.294 0.000 0.825 86 K CB 1.098 33.469 32.500 -0.216 0.000 1.119 86 K HN 0.610 nan 8.250 nan 0.000 0.430 87 D N 2.264 122.831 120.400 0.278 0.000 2.694 87 D HA 0.142 4.782 4.640 -0.001 0.000 0.260 87 D C -1.462 175.067 176.300 0.381 0.000 1.250 87 D CA -0.604 53.650 54.000 0.423 0.000 0.763 87 D CB 1.032 42.217 40.800 0.642 0.000 1.311 87 D HN 0.312 nan 8.370 nan 0.000 0.420 88 L N 1.211 122.613 121.223 0.299 0.000 2.628 88 L HA 0.130 4.470 4.340 -0.001 0.000 0.274 88 L C -0.261 176.760 176.870 0.251 0.000 1.209 88 L CA 0.683 55.675 54.840 0.253 0.000 0.930 88 L CB 0.101 42.285 42.059 0.210 0.000 1.183 88 L HN 0.155 nan 8.230 nan 0.000 0.492 89 V N 3.723 123.798 119.914 0.268 0.000 2.487 89 V HA 0.557 4.677 4.120 -0.001 0.000 0.298 89 V C -0.020 176.224 176.094 0.249 0.000 1.028 89 V CA -0.613 61.807 62.300 0.200 0.000 0.860 89 V CB 2.014 33.927 31.823 0.151 0.000 0.991 89 V HN 0.797 nan 8.190 nan 0.000 0.427 90 T N 5.758 120.423 114.554 0.185 0.000 2.840 90 T HA 0.601 4.951 4.350 -0.001 0.000 0.287 90 T C -0.589 174.197 174.700 0.143 0.000 0.991 90 T CA -0.173 62.042 62.100 0.192 0.000 0.964 90 T CB 1.331 70.300 68.868 0.168 0.000 0.954 90 T HN 0.635 nan 8.240 nan 0.000 0.438 91 I N 2.041 122.688 120.570 0.128 0.000 2.355 91 I HA 0.758 4.927 4.170 -0.001 0.000 0.288 91 I C 0.585 176.758 176.117 0.093 0.000 0.999 91 I CA 0.715 62.056 61.300 0.067 0.000 1.163 91 I CB 0.340 38.287 38.000 -0.088 0.000 1.316 91 I HN 0.888 nan 8.210 nan 0.000 0.454 92 G N 6.574 115.432 108.800 0.096 0.000 2.514 92 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.265 92 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.265 92 G C 0.330 175.286 174.900 0.094 0.000 1.150 92 G CA 0.408 45.564 45.100 0.093 0.000 0.959 92 G HN 0.979 nan 8.290 nan 0.000 0.556 93 K N 0.733 121.185 120.400 0.087 0.000 2.437 93 K HA 0.552 4.872 4.320 -0.001 0.000 0.205 93 K C 0.254 176.904 176.600 0.084 0.000 1.026 93 K CA 0.045 56.379 56.287 0.079 0.000 1.153 93 K CB -0.527 32.011 32.500 0.063 0.000 0.863 93 K HN 0.456 nan 8.250 nan 0.000 0.502 94 L N 0.212 121.496 121.223 0.101 0.000 2.322 94 L HA 0.494 4.834 4.340 -0.001 0.000 0.281 94 L C -0.501 176.457 176.870 0.146 0.000 1.014 94 L CA -0.890 54.013 54.840 0.105 0.000 0.815 94 L CB 2.024 44.141 42.059 0.098 0.000 1.247 94 L HN -0.061 nan 8.230 nan 0.000 0.421 95 S N 2.226 118.000 115.700 0.123 0.000 2.614 95 S HA 0.749 5.218 4.470 -0.001 0.000 0.275 95 S C -1.273 173.397 174.600 0.118 0.000 1.161 95 S CA -0.406 57.885 58.200 0.151 0.000 0.969 95 S CB 1.816 65.094 63.200 0.131 0.000 1.059 95 S HN 0.377 nan 8.310 nan 0.000 0.482 99 Y N 0.511 120.894 120.300 0.138 0.000 2.519 99 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 99 Y C -0.757 175.206 175.900 0.105 0.000 1.089 99 Y CA -0.904 57.275 58.100 0.132 0.000 1.025 99 Y CB 2.375 40.981 38.460 0.242 0.000 1.318 99 Y HN 0.255 nan 8.280 nan 0.000 0.452 100 K N 5.554 125.575 120.400 -0.632 0.000 2.258 100 K HA 0.512 4.831 4.320 -0.001 0.000 0.284 100 K C -1.382 174.958 176.600 -0.435 0.000 1.051 100 K CA -0.215 55.730 56.287 -0.570 0.000 0.923 100 K CB 0.440 32.576 32.500 -0.607 0.000 1.046 100 K HN 0.503 nan 8.250 nan 0.000 0.474 101 F N 1.760 121.611 119.950 -0.164 0.000 2.790 101 F HA 0.602 5.128 4.527 -0.001 0.000 0.337 101 F C -0.811 174.877 175.800 -0.188 0.000 1.163 101 F CA -1.446 56.443 58.000 -0.185 0.000 0.997 101 F CB 0.719 39.583 39.000 -0.228 0.000 1.437 101 F HN 0.096 nan 8.300 nan 0.000 0.512 102 I N 1.233 121.704 120.570 -0.165 0.000 2.355 102 I HA 0.269 4.439 4.170 -0.001 0.000 0.288 102 I C -0.696 175.387 176.117 -0.056 0.000 0.999 102 I CA -0.560 60.493 61.300 -0.411 0.000 1.163 102 I CB 1.555 38.941 38.000 -1.025 0.000 1.316 102 I HN 0.593 nan 8.210 nan 0.000 0.454 103 E N 6.959 127.180 120.200 0.035 0.000 2.217 103 E HA 0.245 4.595 4.350 -0.001 0.000 0.279 103 E C -0.577 176.091 176.600 0.112 0.000 1.068 103 E CA -0.227 56.269 56.400 0.160 0.000 0.882 103 E CB 0.925 30.761 29.700 0.227 0.000 1.039 103 E HN 0.462 nan 8.360 nan 0.000 0.418 104 M N 2.592 122.293 119.600 0.168 0.000 2.146 104 M HA 0.045 4.525 4.480 -0.001 0.000 0.352 104 M C 1.058 177.447 176.300 0.147 0.000 1.343 104 M CA 0.186 55.591 55.300 0.174 0.000 1.115 104 M CB 1.004 33.725 32.600 0.203 0.000 1.657 104 M HN 0.466 nan 8.290 nan 0.000 0.471 105 T N 1.295 115.914 114.554 0.109 0.000 3.021 105 T HA 0.097 4.446 4.350 -0.001 0.000 0.245 105 T C 0.224 174.972 174.700 0.080 0.000 1.028 105 T CA 0.744 62.897 62.100 0.089 0.000 1.139 105 T CB 0.370 69.274 68.868 0.060 0.000 0.884 105 T HN 0.665 nan 8.240 nan 0.000 0.457 106 E N -0.003 120.238 120.200 0.070 0.000 2.356 106 E HA 0.578 4.928 4.350 -0.001 0.000 0.275 106 E C -1.888 174.737 176.600 0.042 0.000 0.904 106 E CA -0.661 55.773 56.400 0.055 0.000 0.757 106 E CB 2.323 32.047 29.700 0.039 0.000 1.232 106 E HN 0.199 nan 8.360 nan 0.000 0.442 107 I N 3.777 124.366 120.570 0.032 0.000 2.563 107 I HA 0.280 4.449 4.170 -0.001 0.000 0.281 107 I C -1.826 174.289 176.117 -0.003 0.000 1.110 107 I CA -0.629 60.666 61.300 -0.007 0.000 1.073 107 I CB 1.376 39.348 38.000 -0.046 0.000 1.215 107 I HN 0.310 nan 8.210 nan 0.000 0.460 108 V N 7.177 127.082 119.914 -0.015 0.000 2.320 108 V HA 0.645 4.765 4.120 -0.001 0.000 0.265 108 V C -0.645 175.434 176.094 -0.025 0.000 1.048 108 V CA 0.472 62.766 62.300 -0.011 0.000 0.865 108 V CB 0.650 32.469 31.823 -0.007 0.000 1.043 108 V HN 0.869 nan 8.190 nan 0.000 0.474 109 E N 5.387 125.571 120.200 -0.025 0.000 2.693 109 E HA 0.174 4.523 4.350 -0.001 0.000 0.293 109 E C -2.458 173.890 176.600 -0.421 0.000 1.208 109 E CA -0.426 55.892 56.400 -0.136 0.000 0.988 109 E CB 0.641 30.286 29.700 -0.093 0.000 1.101 109 E HN 0.376 nan 8.360 nan 0.000 0.442 110 P HA 0.236 nan 4.420 nan 0.000 0.268 110 P C 0.706 177.842 177.300 -0.274 0.000 1.329 110 P CA 0.078 62.947 63.100 -0.384 0.000 0.899 110 P CB 0.024 31.516 31.700 -0.347 0.000 1.378 111 F N -1.378 118.592 119.950 0.032 0.000 2.293 111 F HA -0.105 4.422 4.527 -0.001 0.000 0.300 111 F C 2.414 178.253 175.800 0.065 0.000 1.086 111 F CA 0.660 58.678 58.000 0.030 0.000 1.375 111 F CB -1.366 37.651 39.000 0.027 0.000 1.045 111 F HN -0.090 nan 8.300 nan 0.000 0.516 112 Y N 1.600 121.956 120.300 0.094 0.000 2.109 112 Y HA -0.239 4.310 4.550 -0.001 0.000 0.285 112 Y C 2.797 178.696 175.900 -0.002 0.000 1.131 112 Y CA 1.498 59.619 58.100 0.035 0.000 1.121 112 Y CB -0.914 37.554 38.460 0.012 0.000 0.987 112 Y HN 0.086 nan 8.280 nan 0.000 0.495 113 S N -0.376 115.260 115.700 -0.107 0.000 2.382 113 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 113 S C 1.754 176.258 174.600 -0.161 0.000 1.027 113 S CA 1.392 59.472 58.200 -0.200 0.000 0.991 113 S CB -0.668 62.477 63.200 -0.093 0.000 0.823 113 S HN 0.619 nan 8.310 nan 0.000 0.469 114 E N 1.173 121.318 120.200 -0.092 0.000 2.333 114 E HA 0.039 4.389 4.350 -0.001 0.000 0.198 114 E C 0.584 177.136 176.600 -0.081 0.000 1.007 114 E CA 0.354 56.714 56.400 -0.067 0.000 0.845 114 E CB 0.008 29.696 29.700 -0.019 0.000 0.766 114 E HN 0.423 nan 8.360 nan 0.000 0.507 115 S N -0.033 115.598 115.700 -0.116 0.000 2.646 115 S HA 0.057 4.527 4.470 -0.001 0.000 0.276 115 S C 0.373 174.856 174.600 -0.195 0.000 1.222 115 S CA -0.673 57.444 58.200 -0.137 0.000 1.014 115 S CB 1.145 64.293 63.200 -0.088 0.000 0.991 115 S HN 0.022 nan 8.310 nan 0.000 0.533 116 D N 1.260 121.545 120.400 -0.193 0.000 2.340 116 D HA 0.074 4.713 4.640 -0.001 0.000 0.220 116 D C 0.120 176.312 176.300 -0.179 0.000 1.039 116 D CA 0.308 54.196 54.000 -0.186 0.000 0.866 116 D CB 0.399 41.094 40.800 -0.176 0.000 0.913 116 D HN 0.287 nan 8.370 nan 0.000 0.523 117 V N 0.397 120.212 119.914 -0.166 0.000 2.435 117 V HA 0.193 4.313 4.120 -0.001 0.000 0.290 117 V C 0.604 176.661 176.094 -0.061 0.000 1.030 117 V CA -0.445 61.810 62.300 -0.075 0.000 0.881 117 V CB 2.047 33.907 31.823 0.061 0.000 0.983 117 V HN -0.172 nan 8.190 nan 0.000 0.445 118 D N 4.406 124.758 120.400 -0.080 0.000 2.149 118 D HA 0.241 4.880 4.640 -0.001 0.000 0.206 118 D C 0.758 177.120 176.300 0.103 0.000 0.967 118 D CA 1.615 55.591 54.000 -0.040 0.000 0.848 118 D CB 0.595 41.362 40.800 -0.054 0.000 0.998 118 D HN 0.841 nan 8.370 nan 0.000 0.474 119 G N -0.256 108.532 108.800 -0.019 0.000 2.706 119 G HA2 0.449 4.409 3.960 -0.001 0.000 0.307 119 G HA3 0.449 4.409 3.960 -0.001 0.000 0.307 119 G C -1.607 173.471 174.900 0.296 0.000 1.307 119 G CA -0.185 44.999 45.100 0.140 0.000 0.790 119 G HN 0.118 nan 8.290 nan 0.000 0.503 120 V N -1.576 118.578 119.914 0.400 0.000 2.555 120 V HA 0.845 4.964 4.120 -0.001 0.000 0.302 120 V C -1.435 174.870 176.094 0.351 0.000 1.038 120 V CA -1.053 61.462 62.300 0.358 0.000 0.887 120 V CB 1.534 33.466 31.823 0.182 0.000 0.991 120 V HN 0.775 nan 8.190 nan 0.000 0.434 121 F N 5.074 124.998 119.950 -0.043 0.000 2.359 121 F HA 0.756 5.283 4.527 -0.001 0.000 0.369 121 F C 0.967 176.735 175.800 -0.054 0.000 1.084 121 F CA -0.492 57.306 58.000 -0.337 0.000 1.096 121 F CB 0.571 38.991 39.000 -0.968 0.000 1.335 121 F HN 0.902 nan 8.300 nan 0.000 0.457 122 G N 5.370 114.298 108.800 0.213 0.000 2.441 122 G HA2 0.329 4.288 3.960 -0.001 0.000 0.243 122 G HA3 0.329 4.288 3.960 -0.001 0.000 0.243 122 G C -0.175 174.880 174.900 0.257 0.000 1.281 122 G CA -0.383 44.858 45.100 0.234 0.000 0.854 122 G HN 0.784 nan 8.290 nan 0.000 0.560 123 L N 2.756 124.098 121.223 0.198 0.000 3.347 123 L HA 0.307 4.647 4.340 -0.001 0.000 0.306 123 L C 1.352 178.462 176.870 0.400 0.000 1.301 123 L CA -0.457 54.481 54.840 0.163 0.000 0.985 123 L CB 0.432 42.344 42.059 -0.244 0.000 1.400 123 L HN 0.675 nan 8.230 nan 0.000 0.601 124 G N -0.829 108.143 108.800 0.287 0.000 2.531 124 G HA2 0.299 4.258 3.960 -0.001 0.000 0.253 124 G HA3 0.299 4.258 3.960 -0.001 0.000 0.253 124 G C -1.392 173.541 174.900 0.056 0.000 1.439 124 G CA -0.299 44.936 45.100 0.225 0.000 1.056 124 G HN 0.033 nan 8.290 nan 0.000 0.555 125 W N -0.787 120.480 121.300 -0.055 0.000 2.509 125 W HA 0.521 5.181 4.660 -0.000 0.000 0.351 125 W C 1.605 178.108 176.519 -0.027 0.000 1.107 125 W CA -0.691 56.611 57.345 -0.072 0.000 1.264 125 W CB 1.802 31.106 29.460 -0.259 0.000 1.312 125 W HN 0.526 nan 8.180 nan 0.000 0.608 126 K N 0.400 120.934 120.400 0.224 0.000 2.020 126 K HA -0.246 4.074 4.320 -0.001 0.000 0.212 126 K C 0.930 177.591 176.600 0.101 0.000 1.050 126 K CA 2.227 58.586 56.287 0.121 0.000 0.929 126 K CB -0.175 32.381 32.500 0.093 0.000 0.714 126 K HN 0.448 nan 8.250 nan 0.000 0.443 127 D N 0.508 120.969 120.400 0.103 0.000 2.351 127 D HA -0.125 4.514 4.640 -0.001 0.000 0.216 127 D C 1.437 177.771 176.300 0.056 0.000 0.968 127 D CA 0.603 54.633 54.000 0.051 0.000 0.899 127 D CB 0.128 40.930 40.800 0.004 0.000 0.907 127 D HN 0.164 nan 8.370 nan 0.000 0.514 128 L N -0.071 121.202 121.223 0.084 0.000 2.513 128 L HA 0.106 4.446 4.340 -0.001 0.000 0.222 128 L C 0.649 177.578 176.870 0.099 0.000 1.096 128 L CA 0.166 55.056 54.840 0.084 0.000 0.857 128 L CB 0.104 42.218 42.059 0.092 0.000 1.026 128 L HN -0.152 nan 8.230 nan 0.000 0.469 129 S N -0.370 115.389 115.700 0.097 0.000 2.565 129 S HA 0.373 4.842 4.470 -0.001 0.000 0.274 129 S C 0.217 174.879 174.600 0.103 0.000 1.309 129 S CA -0.639 57.625 58.200 0.107 0.000 1.043 129 S CB 0.430 63.682 63.200 0.086 0.000 0.939 129 S HN 0.129 nan 8.310 nan 0.000 0.504 130 I N 2.877 123.531 120.570 0.139 0.000 2.662 130 I HA 0.329 4.498 4.170 -0.001 0.000 0.285 130 I C 1.486 177.726 176.117 0.206 0.000 1.161 130 I CA 0.885 62.282 61.300 0.161 0.000 1.415 130 I CB -0.370 37.718 38.000 0.148 0.000 1.385 130 I HN 1.120 nan 8.210 nan 0.000 0.552 131 G N 3.655 112.522 108.800 0.112 0.000 2.136 131 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.242 131 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.242 131 G C 0.523 175.354 174.900 -0.116 0.000 0.989 131 G CA 0.053 45.136 45.100 -0.029 0.000 0.682 131 G HN 0.718 nan 8.290 nan 0.000 0.522 132 S N -1.175 114.498 115.700 -0.046 0.000 3.559 132 S HA -0.223 4.246 4.470 -0.001 0.000 0.369 132 S C 0.726 175.270 174.600 -0.094 0.000 0.987 132 S CA 1.153 59.323 58.200 -0.050 0.000 1.187 132 S CB -1.250 61.922 63.200 -0.046 0.000 0.914 132 S HN 0.964 nan 8.310 nan 0.000 0.480 133 I N 1.615 122.118 120.570 -0.112 0.000 2.441 133 I HA 0.127 4.296 4.170 -0.001 0.000 0.287 133 I C 0.659 176.740 176.117 -0.060 0.000 1.049 133 I CA -0.585 60.621 61.300 -0.157 0.000 1.381 133 I CB 0.479 38.328 38.000 -0.252 0.000 1.409 133 I HN 0.084 nan 8.210 nan 0.000 0.523 134 D N 8.507 128.871 120.400 -0.060 0.000 2.525 134 D HA 0.052 4.692 4.640 -0.001 0.000 0.235 134 D C -2.191 174.142 176.300 0.054 0.000 1.137 134 D CA -0.677 53.306 54.000 -0.028 0.000 0.868 134 D CB 0.253 41.026 40.800 -0.045 0.000 1.180 134 D HN 0.193 nan 8.370 nan 0.000 0.465 135 P HA -0.086 nan 4.420 nan 0.000 0.266 135 P C 0.449 177.722 177.300 -0.044 0.000 1.195 135 P CA -0.026 63.029 63.100 -0.075 0.000 0.768 135 P CB 0.324 31.755 31.700 -0.448 0.000 0.838 136 Y N 3.593 123.789 120.300 -0.172 0.000 2.102 136 Y HA -0.263 4.287 4.550 0.001 0.000 0.280 136 Y C 1.856 177.611 175.900 -0.242 0.000 1.178 136 Y CA 1.800 59.632 58.100 -0.447 0.000 1.146 136 Y CB -0.779 37.388 38.460 -0.489 0.000 0.968 136 Y HN 0.251 nan 8.280 nan 0.000 0.504 137 I N -1.275 119.159 120.570 -0.227 0.000 2.394 137 I HA -0.255 3.914 4.170 -0.001 0.000 0.251 137 I C 2.194 178.128 176.117 -0.306 0.000 1.136 137 I CA 0.823 61.981 61.300 -0.236 0.000 1.425 137 I CB -0.290 37.762 38.000 0.087 0.000 1.079 137 I HN 0.080 nan 8.210 nan 0.000 0.425 138 V N 0.228 119.875 119.914 -0.444 0.000 2.427 138 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 138 V C 2.451 178.412 176.094 -0.221 0.000 1.051 138 V CA 1.832 63.913 62.300 -0.365 0.000 1.048 138 V CB -0.485 31.063 31.823 -0.459 0.000 0.666 138 V HN 0.379 nan 8.190 nan 0.000 0.456 139 E N 0.281 120.352 120.200 -0.216 0.000 2.150 139 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 139 E C 2.028 178.517 176.600 -0.185 0.000 0.985 139 E CA 1.108 57.422 56.400 -0.143 0.000 0.814 139 E CB -0.321 29.361 29.700 -0.031 0.000 0.752 139 E HN 0.558 nan 8.360 nan 0.000 0.466 140 L N 0.172 121.212 121.223 -0.305 0.000 2.046 140 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 140 L C 2.442 179.239 176.870 -0.121 0.000 1.077 140 L CA 1.650 56.346 54.840 -0.240 0.000 0.747 140 L CB -0.452 41.428 42.059 -0.300 0.000 0.896 140 L HN 0.098 nan 8.230 nan 0.000 0.432 141 K N 0.014 120.348 120.400 -0.110 0.000 2.025 141 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 141 K C 1.934 178.508 176.600 -0.043 0.000 1.049 141 K CA 1.934 58.189 56.287 -0.054 0.000 0.933 141 K CB -0.390 32.084 32.500 -0.044 0.000 0.714 141 K HN 0.072 nan 8.250 nan 0.000 0.438 142 T N 1.416 115.936 114.554 -0.057 0.000 2.778 142 T HA -0.130 4.220 4.350 -0.001 0.000 0.269 142 T C 0.838 175.520 174.700 -0.029 0.000 1.050 142 T CA 1.453 63.529 62.100 -0.040 0.000 1.137 142 T CB -0.143 68.697 68.868 -0.046 0.000 0.860 142 T HN 0.383 nan 8.240 nan 0.000 0.468 143 Q N 1.314 121.093 119.800 -0.036 0.000 2.225 143 Q HA 0.198 4.537 4.340 -0.001 0.000 0.259 143 Q C -0.208 175.784 176.000 -0.014 0.000 0.872 143 Q CA -0.277 55.513 55.803 -0.021 0.000 1.042 143 Q CB -0.208 28.517 28.738 -0.020 0.000 1.142 143 Q HN 0.617 nan 8.270 nan 0.000 0.463 144 N N 1.677 120.370 118.700 -0.012 0.000 2.701 144 N HA -0.207 4.533 4.740 -0.001 0.000 0.257 144 N C 0.367 175.880 175.510 0.005 0.000 0.969 144 N CA 0.501 53.551 53.050 0.001 0.000 0.786 144 N CB -0.378 38.113 38.487 0.007 0.000 0.917 144 N HN 0.342 nan 8.380 nan 0.000 0.541 145 K N 0.070 120.467 120.400 -0.005 0.000 2.314 145 K HA 0.165 4.485 4.320 -0.001 0.000 0.198 145 K C 1.334 177.948 176.600 0.024 0.000 1.045 145 K CA 0.666 56.956 56.287 0.005 0.000 0.988 145 K CB 0.590 33.082 32.500 -0.013 0.000 0.783 145 K HN 0.618 nan 8.250 nan 0.000 0.484 146 I N -3.151 117.432 120.570 0.023 0.000 2.894 146 I HA 0.325 4.494 4.170 -0.001 0.000 0.302 146 I C 0.264 176.415 176.117 0.056 0.000 1.188 146 I CA -0.811 60.524 61.300 0.058 0.000 1.014 146 I CB 2.327 40.362 38.000 0.057 0.000 1.242 146 I HN -0.370 nan 8.210 nan 0.000 0.430 147 E N 1.742 121.996 120.200 0.089 0.000 2.028 147 E HA 0.014 4.364 4.350 -0.001 0.000 0.190 147 E C -0.147 176.491 176.600 0.063 0.000 0.984 147 E CA 1.618 58.065 56.400 0.079 0.000 0.800 147 E CB 0.094 29.860 29.700 0.111 0.000 0.758 147 E HN 0.667 nan 8.360 nan 0.000 0.448 148 Q N -1.010 118.829 119.800 0.065 0.000 2.345 148 Q HA 0.649 4.988 4.340 -0.001 0.000 0.268 148 Q C -1.071 174.967 176.000 0.063 0.000 1.054 148 Q CA -0.606 55.230 55.803 0.054 0.000 0.835 148 Q CB 2.157 30.918 28.738 0.038 0.000 1.339 148 Q HN 0.117 nan 8.270 nan 0.000 0.447 149 A N 2.034 124.910 122.820 0.093 0.000 3.037 149 A HA 0.424 4.744 4.320 -0.001 0.000 0.272 149 A C -0.173 177.571 177.584 0.267 0.000 1.723 149 A CA -0.266 51.868 52.037 0.163 0.000 1.413 149 A CB -0.917 18.169 19.000 0.144 0.000 1.112 149 A HN 0.434 nan 8.150 nan 0.000 0.606 150 V N -0.818 119.193 119.914 0.162 0.000 2.876 150 V HA 0.930 5.050 4.120 -0.001 0.000 0.312 150 V C -0.882 175.280 176.094 0.113 0.000 1.085 150 V CA -1.067 61.277 62.300 0.073 0.000 0.945 150 V CB 1.131 32.929 31.823 -0.041 0.000 1.017 150 V HN 0.831 nan 8.190 nan 0.000 0.428 151 Y N 1.078 121.327 120.300 -0.085 0.000 2.615 151 Y HA 0.950 5.499 4.550 -0.002 0.000 0.341 151 Y C -0.405 175.424 175.900 -0.119 0.000 1.089 151 Y CA -0.324 57.711 58.100 -0.108 0.000 1.049 151 Y CB 1.670 40.053 38.460 -0.129 0.000 1.296 151 Y HN 1.151 nan 8.280 nan 0.000 0.470 152 S N 1.558 117.279 115.700 0.035 0.000 2.564 152 S HA 0.815 5.285 4.470 -0.001 0.000 0.274 152 S C -1.629 172.974 174.600 0.005 0.000 1.124 152 S CA -0.760 57.363 58.200 -0.129 0.000 0.869 152 S CB 1.690 64.823 63.200 -0.111 0.000 1.105 152 S HN 0.780 nan 8.310 nan 0.000 0.472 153 I N 2.550 123.056 120.570 -0.107 0.000 2.447 153 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 153 I C -1.627 174.501 176.117 0.020 0.000 1.023 153 I CA -0.687 60.600 61.300 -0.021 0.000 1.083 153 I CB 1.866 39.866 38.000 0.001 0.000 1.245 153 I HN 0.820 nan 8.210 nan 0.000 0.434 154 Y N 7.669 127.920 120.300 -0.081 0.000 2.328 154 Y HA 0.658 5.208 4.550 0.001 0.000 0.333 154 Y C -1.519 174.348 175.900 -0.055 0.000 0.958 154 Y CA -0.685 57.370 58.100 -0.074 0.000 1.167 154 Y CB 1.015 39.080 38.460 -0.659 0.000 1.151 154 Y HN 0.352 nan 8.280 nan 0.000 0.470 155 L N 8.809 129.676 121.223 -0.594 0.000 2.329 155 L HA 0.569 4.909 4.340 -0.001 0.000 0.279 155 L C -2.466 173.929 176.870 -0.792 0.000 1.014 155 L CA -2.264 52.273 54.840 -0.506 0.000 0.814 155 L CB 1.966 43.890 42.059 -0.225 0.000 1.257 155 L HN 0.529 nan 8.230 nan 0.000 0.424 156 P HA 0.234 nan 4.420 nan 0.000 0.279 156 P C -2.259 174.942 177.300 -0.165 0.000 1.239 156 P CA -1.568 61.345 63.100 -0.312 0.000 0.789 156 P CB 0.479 32.186 31.700 0.010 0.000 0.933 157 P HA -0.098 nan 4.420 nan 0.000 0.217 157 P C -0.200 177.080 177.300 -0.033 0.000 1.150 157 P CA 1.429 64.489 63.100 -0.066 0.000 0.832 157 P CB 0.149 31.829 31.700 -0.033 0.000 0.787 158 E N 0.534 120.730 120.200 -0.006 0.000 2.035 158 E HA 0.080 4.429 4.350 -0.001 0.000 0.271 158 E C 0.021 176.625 176.600 0.006 0.000 0.953 158 E CA -0.333 56.069 56.400 0.003 0.000 0.777 158 E CB -0.434 29.275 29.700 0.016 0.000 1.104 158 E HN 0.243 nan 8.360 nan 0.000 0.408 159 N N 4.003 122.702 118.700 -0.002 0.000 2.921 159 N HA -0.115 4.625 4.740 -0.001 0.000 0.325 159 N C -0.006 175.510 175.510 0.009 0.000 1.194 159 N CA 0.361 53.409 53.050 -0.002 0.000 1.184 159 N CB 0.235 38.722 38.487 -0.000 0.000 1.433 159 N HN 0.318 nan 8.380 nan 0.000 0.539 160 K N 0.413 120.823 120.400 0.017 0.000 2.509 160 K HA 0.068 4.388 4.320 -0.001 0.000 0.205 160 K C 0.317 176.935 176.600 0.031 0.000 1.336 160 K CA -0.112 56.190 56.287 0.024 0.000 0.912 160 K CB 0.061 32.578 32.500 0.028 0.000 1.568 160 K HN 0.141 nan 8.250 nan 0.000 0.475 161 N N 1.585 120.315 118.700 0.049 0.000 2.267 161 N HA 0.057 4.797 4.740 -0.001 0.000 0.269 161 N C -0.544 174.997 175.510 0.053 0.000 1.287 161 N CA 0.042 53.137 53.050 0.075 0.000 0.916 161 N CB 0.270 38.835 38.487 0.130 0.000 1.052 161 N HN -0.065 nan 8.380 nan 0.000 0.496 162 K N -0.526 119.917 120.400 0.071 0.000 2.143 162 K HA 0.480 4.800 4.320 -0.001 0.000 0.272 162 K C 0.059 176.582 176.600 -0.130 0.000 1.001 162 K CA -0.693 55.548 56.287 -0.076 0.000 0.915 162 K CB 1.226 33.637 32.500 -0.149 0.000 1.047 162 K HN 0.534 nan 8.250 nan 0.000 0.458 163 G N 1.386 110.032 108.800 -0.258 0.000 2.437 163 G HA2 0.459 4.419 3.960 -0.001 0.000 0.319 163 G HA3 0.459 4.419 3.960 -0.001 0.000 0.319 163 G C -1.375 173.221 174.900 -0.506 0.000 1.158 163 G CA -0.364 44.618 45.100 -0.195 0.000 0.899 163 G HN 0.429 nan 8.290 nan 0.000 0.502 164 Y N -0.533 119.833 120.300 0.109 0.000 2.406 164 Y HA 0.432 4.982 4.550 0.001 0.000 0.340 164 Y C -0.287 175.594 175.900 -0.032 0.000 0.975 164 Y CA -0.879 57.251 58.100 0.051 0.000 1.056 164 Y CB 2.494 41.021 38.460 0.112 0.000 1.210 164 Y HN 0.499 nan 8.280 nan 0.000 0.448 165 L N 3.528 124.786 121.223 0.057 0.000 2.272 165 L HA 0.712 5.052 4.340 -0.001 0.000 0.289 165 L C -0.606 176.289 176.870 0.041 0.000 1.032 165 L CA 0.144 54.943 54.840 -0.068 0.000 0.810 165 L CB 0.929 42.743 42.059 -0.408 0.000 1.205 165 L HN 0.657 nan 8.230 nan 0.000 0.422 166 T N 6.351 120.974 114.554 0.115 0.000 2.812 166 T HA 0.610 4.960 4.350 -0.001 0.000 0.282 166 T C -0.242 174.525 174.700 0.113 0.000 0.990 166 T CA -0.193 62.010 62.100 0.172 0.000 0.960 166 T CB 1.049 70.108 68.868 0.318 0.000 0.948 166 T HN 0.431 nan 8.240 nan 0.000 0.438 167 I N 2.147 122.772 120.570 0.092 0.000 2.378 167 I HA 0.581 4.751 4.170 -0.001 0.000 0.291 167 I C 1.100 177.244 176.117 0.046 0.000 0.992 167 I CA -0.190 61.154 61.300 0.072 0.000 1.154 167 I CB 1.597 39.632 38.000 0.059 0.000 1.315 167 I HN 0.963 nan 8.210 nan 0.000 0.448 168 G N 3.790 112.562 108.800 -0.046 0.000 2.231 168 G HA2 0.034 3.994 3.960 -0.001 0.000 0.206 168 G HA3 0.034 3.994 3.960 -0.001 0.000 0.206 168 G C 0.174 174.817 174.900 -0.428 0.000 0.996 168 G CA -0.274 44.788 45.100 -0.062 0.000 0.645 168 G HN 1.222 nan 8.290 nan 0.000 0.498 169 G N -1.065 107.170 108.800 -0.943 0.000 2.320 169 G HA2 0.559 4.519 3.960 -0.001 0.000 0.296 169 G HA3 0.559 4.519 3.960 -0.001 0.000 0.296 169 G C -1.712 172.689 174.900 -0.831 0.000 1.306 169 G CA -0.342 44.076 45.100 -1.136 0.000 0.836 169 G HN 0.773 nan 8.290 nan 0.000 0.517 170 I N 1.196 121.551 120.570 -0.359 0.000 2.354 170 I HA 0.326 4.496 4.170 -0.001 0.000 0.292 170 I C -0.273 175.966 176.117 0.204 0.000 0.989 170 I CA -0.560 60.781 61.300 0.069 0.000 1.188 170 I CB 1.869 39.983 38.000 0.190 0.000 1.342 170 I HN 0.216 nan 8.210 nan 0.000 0.457 171 E N 6.388 126.732 120.200 0.241 0.000 2.130 171 E HA 0.119 4.468 4.350 -0.001 0.000 0.284 171 E C 0.398 176.948 176.600 -0.084 0.000 1.018 171 E CA -0.274 56.129 56.400 0.005 0.000 0.817 171 E CB 1.495 30.972 29.700 -0.372 0.000 1.078 171 E HN 0.472 nan 8.360 nan 0.000 0.396 172 E N 2.190 122.299 120.200 -0.153 0.000 2.268 172 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 172 E C 1.237 177.459 176.600 -0.630 0.000 0.995 172 E CA 0.597 56.756 56.400 -0.402 0.000 0.836 172 E CB 0.150 29.667 29.700 -0.306 0.000 0.763 172 E HN 0.358 nan 8.360 nan 0.000 0.491 173 R N -0.599 119.569 120.500 -0.552 0.000 2.316 173 R HA -0.023 4.316 4.340 -0.001 0.000 0.202 173 R C 1.384 177.366 176.300 -0.530 0.000 1.029 173 R CA 0.314 56.087 56.100 -0.544 0.000 1.018 173 R CB -0.002 29.974 30.300 -0.540 0.000 0.888 173 R HN 0.073 nan 8.270 nan 0.000 0.471 174 F N -0.318 119.354 119.950 -0.462 0.000 2.569 174 F HA 0.135 4.662 4.527 0.001 0.000 0.295 174 F C 0.661 176.339 175.800 -0.204 0.000 1.115 174 F CA -0.228 57.444 58.000 -0.547 0.000 1.450 174 F CB 0.124 38.553 39.000 -0.952 0.000 1.107 174 F HN -0.164 nan 8.300 nan 0.000 0.563 175 F N -2.233 117.592 119.950 -0.209 0.000 2.599 175 F HA 0.640 5.166 4.527 -0.002 0.000 0.311 175 F C -0.860 174.923 175.800 -0.029 0.000 1.076 175 F CA -1.526 56.434 58.000 -0.065 0.000 0.937 175 F CB 1.027 40.019 39.000 -0.013 0.000 1.282 175 F HN -0.380 nan 8.300 nan 0.000 0.460 176 D N 0.781 121.246 120.400 0.108 0.000 2.228 176 D HA 0.578 5.218 4.640 -0.001 0.000 0.247 176 D C 0.301 176.711 176.300 0.183 0.000 0.995 176 D CA 0.642 54.663 54.000 0.034 0.000 0.903 176 D CB 1.729 42.547 40.800 0.029 0.000 1.205 176 D HN 1.176 nan 8.370 nan 0.000 0.459 177 G N 1.622 110.498 108.800 0.125 0.000 2.757 177 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.638 177 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.638 177 G C -2.743 172.315 174.900 0.263 0.000 1.344 177 G CA -1.055 44.145 45.100 0.167 0.000 0.855 177 G HN 0.434 nan 8.290 nan 0.000 0.537 178 P HA 0.549 nan 4.420 nan 0.000 0.277 178 P C -0.171 177.257 177.300 0.213 0.000 1.240 178 P CA -0.478 62.756 63.100 0.222 0.000 0.798 178 P CB 0.916 32.702 31.700 0.144 0.000 0.979 179 L N -0.095 121.206 121.223 0.130 0.000 2.289 179 L HA 0.591 4.931 4.340 -0.001 0.000 0.285 179 L C -0.329 176.436 176.870 -0.174 0.000 1.049 179 L CA -0.421 54.346 54.840 -0.122 0.000 0.804 179 L CB -0.037 41.740 42.059 -0.470 0.000 1.195 179 L HN 0.104 nan 8.230 nan 0.000 0.428 180 N N 2.234 120.866 118.700 -0.112 0.000 2.430 180 N HA 0.503 5.243 4.740 -0.001 0.000 0.292 180 N C -1.441 173.985 175.510 -0.140 0.000 1.051 180 N CA -0.189 52.856 53.050 -0.008 0.000 0.917 180 N CB 0.955 39.562 38.487 0.200 0.000 1.164 180 N HN 0.590 nan 8.380 nan 0.000 0.484 181 Y N 0.714 121.085 120.300 0.119 0.000 2.361 181 Y HA 0.362 4.911 4.550 -0.001 0.000 0.332 181 Y C 0.273 176.254 175.900 0.135 0.000 1.101 181 Y CA -0.526 57.616 58.100 0.070 0.000 1.137 181 Y CB 1.209 39.682 38.460 0.022 0.000 1.207 181 Y HN 0.283 nan 8.280 nan 0.000 0.463 182 E N 1.951 122.336 120.200 0.309 0.000 2.244 182 E HA 0.348 4.698 4.350 -0.001 0.000 0.266 182 E C -1.178 175.538 176.600 0.193 0.000 0.914 182 E CA -1.295 55.262 56.400 0.261 0.000 0.794 182 E CB 2.105 32.006 29.700 0.335 0.000 1.210 182 E HN 0.391 nan 8.360 nan 0.000 0.414 183 K N 0.972 121.462 120.400 0.149 0.000 2.249 183 K HA 0.327 4.647 4.320 -0.001 0.000 0.280 183 K C -0.133 176.530 176.600 0.104 0.000 1.033 183 K CA -0.288 56.069 56.287 0.117 0.000 0.946 183 K CB 0.545 33.095 32.500 0.084 0.000 1.005 183 K HN 0.309 nan 8.250 nan 0.000 0.469 184 L N 4.217 125.498 121.223 0.096 0.000 2.455 184 L HA -0.027 4.313 4.340 -0.001 0.000 0.272 184 L C 1.327 178.207 176.870 0.016 0.000 1.174 184 L CA -0.230 54.631 54.840 0.035 0.000 0.869 184 L CB 0.370 42.385 42.059 -0.074 0.000 1.130 184 L HN 0.821 nan 8.230 nan 0.000 0.474 185 N N 1.230 119.941 118.700 0.018 0.000 2.216 185 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 185 N C 0.256 175.819 175.510 0.089 0.000 1.017 185 N CA 1.161 54.232 53.050 0.036 0.000 0.861 185 N CB 0.030 38.533 38.487 0.027 0.000 0.986 185 N HN 0.624 nan 8.380 nan 0.000 0.428 186 H N -1.526 117.457 119.070 -0.146 0.000 3.046 186 H HA 0.233 4.789 4.556 -0.000 0.000 0.361 186 H C -1.304 173.788 175.328 -0.393 0.000 1.235 186 H CA -1.301 54.626 56.048 -0.201 0.000 1.146 186 H CB 1.353 31.030 29.762 -0.141 0.000 1.859 186 H HN 0.154 nan 8.280 nan 0.000 0.548 187 D N 3.584 123.511 120.400 -0.789 0.000 2.676 187 D HA -0.015 4.625 4.640 -0.001 0.000 0.239 187 D C 0.710 176.461 176.300 -0.915 0.000 1.213 187 D CA -0.016 53.259 54.000 -1.208 0.000 0.835 187 D CB 0.067 40.150 40.800 -1.195 0.000 1.009 187 D HN 0.149 nan 8.370 nan 0.000 0.479 188 L N -0.568 120.328 121.223 -0.544 0.000 2.116 188 L HA 0.329 4.669 4.340 -0.001 0.000 0.200 188 L C 1.199 177.975 176.870 -0.158 0.000 1.084 188 L CA 1.110 55.810 54.840 -0.233 0.000 0.766 188 L CB -0.671 41.334 42.059 -0.090 0.000 0.930 188 L HN 0.196 nan 8.230 nan 0.000 0.453 189 M N -3.204 116.292 119.600 -0.172 0.000 2.821 189 M HA 0.206 4.685 4.480 -0.001 0.000 0.294 189 M C -1.376 174.870 176.300 -0.091 0.000 1.195 189 M CA -0.499 54.782 55.300 -0.031 0.000 0.784 189 M CB 1.799 34.431 32.600 0.052 0.000 1.755 189 M HN -0.058 nan 8.290 nan 0.000 0.477 190 W N 2.694 124.124 121.300 0.216 0.000 2.290 190 W HA 0.283 4.942 4.660 -0.001 0.000 0.408 190 W C -0.432 176.130 176.519 0.071 0.000 0.966 190 W CA -0.233 57.225 57.345 0.189 0.000 1.579 190 W CB -0.253 29.371 29.460 0.273 0.000 1.662 190 W HN 0.302 nan 8.180 nan 0.000 0.341 191 Q N 1.006 120.912 119.800 0.176 0.000 2.359 191 Q HA 0.741 5.080 4.340 -0.001 0.000 0.274 191 Q C -0.991 175.053 176.000 0.074 0.000 1.074 191 Q CA -1.288 54.573 55.803 0.097 0.000 0.810 191 Q CB 2.353 31.122 28.738 0.052 0.000 1.342 191 Q HN 0.137 nan 8.270 nan 0.000 0.427 192 V N -1.891 118.062 119.914 0.066 0.000 2.876 192 V HA 0.517 4.637 4.120 -0.001 0.000 0.312 192 V C -1.051 175.069 176.094 0.043 0.000 1.085 192 V CA -1.021 61.320 62.300 0.068 0.000 0.945 192 V CB 2.061 33.951 31.823 0.112 0.000 1.017 192 V HN 0.774 nan 8.190 nan 0.000 0.428 193 D N 3.521 123.947 120.400 0.044 0.000 2.339 193 D HA 0.582 5.222 4.640 -0.001 0.000 0.256 193 D C -0.371 175.945 176.300 0.026 0.000 1.214 193 D CA 0.628 54.646 54.000 0.030 0.000 0.877 193 D CB 1.010 41.828 40.800 0.029 0.000 1.111 193 D HN 0.568 nan 8.370 nan 0.000 0.478 194 L N 1.706 122.928 121.223 -0.001 0.000 2.354 194 L HA 0.391 4.730 4.340 -0.001 0.000 0.264 194 L C 0.248 177.093 176.870 -0.041 0.000 1.008 194 L CA -1.126 53.712 54.840 -0.003 0.000 0.819 194 L CB 2.156 44.222 42.059 0.013 0.000 1.339 194 L HN 0.189 nan 8.230 nan 0.000 0.420 198 H N 3.876 122.912 119.070 -0.058 0.000 2.637 198 H HA 0.745 5.300 4.556 -0.001 0.000 0.363 198 H C -1.355 174.131 175.328 0.263 0.000 1.131 198 H CA -0.361 55.767 56.048 0.134 0.000 1.183 198 H CB 2.900 32.700 29.762 0.063 0.000 1.637 198 H HN 0.554 nan 8.280 nan 0.000 0.531 206 S N 3.136 118.758 115.700 -0.129 0.000 2.579 206 S HA 0.873 5.342 4.470 -0.001 0.000 0.272 206 S C -0.758 173.885 174.600 0.072 0.000 1.141 206 S CA -0.122 57.987 58.200 -0.150 0.000 0.843 206 S CB 1.895 64.659 63.200 -0.726 0.000 1.122 206 S HN 2.196 nan 8.310 nan 0.000 0.468 207 S N 0.750 116.493 115.700 0.072 0.000 2.652 207 S HA 0.376 4.845 4.470 -0.001 0.000 0.252 207 S C -0.762 173.840 174.600 0.004 0.000 1.219 207 S CA -0.672 57.602 58.200 0.123 0.000 1.151 207 S CB 0.124 63.512 63.200 0.314 0.000 1.080 207 S HN 0.651 nan 8.310 nan 0.000 0.481 208 K N 2.435 122.840 120.400 0.009 0.000 2.414 208 K HA 0.118 4.438 4.320 -0.001 0.000 0.272 208 K C 0.248 176.862 176.600 0.023 0.000 0.993 208 K CA 0.024 56.319 56.287 0.013 0.000 0.964 208 K CB 0.244 32.758 32.500 0.024 0.000 0.925 208 K HN 0.639 nan 8.250 nan 0.000 0.487 209 K N -0.373 120.037 120.400 0.017 0.000 3.148 209 K HA -0.224 4.096 4.320 -0.001 0.000 0.267 209 K C -0.782 175.839 176.600 0.035 0.000 0.996 209 K CA 0.459 56.760 56.287 0.023 0.000 0.737 209 K CB -1.121 31.395 32.500 0.026 0.000 1.308 209 K HN 0.737 nan 8.250 nan 0.000 0.470 210 A N 1.220 124.047 122.820 0.012 0.000 2.302 210 A HA 0.391 4.710 4.320 -0.001 0.000 0.285 210 A C 0.140 177.756 177.584 0.054 0.000 1.105 210 A CA -0.407 51.661 52.037 0.052 0.000 0.816 210 A CB 0.697 19.622 19.000 -0.125 0.000 1.067 210 A HN 0.429 nan 8.150 nan 0.000 0.489 211 N N 0.896 119.670 118.700 0.124 0.000 2.437 211 N HA 0.438 5.178 4.740 -0.001 0.000 0.259 211 N C -1.381 174.201 175.510 0.120 0.000 0.983 211 N CA -0.156 52.949 53.050 0.091 0.000 0.937 211 N CB 1.065 39.598 38.487 0.077 0.000 1.122 211 N HN 0.257 nan 8.380 nan 0.000 0.499 212 V N 5.203 125.150 119.914 0.054 0.000 2.357 212 V HA 0.435 4.555 4.120 -0.001 0.000 0.284 212 V C 0.285 176.379 176.094 0.001 0.000 1.018 212 V CA -0.703 61.608 62.300 0.018 0.000 0.841 212 V CB 0.806 32.569 31.823 -0.101 0.000 0.991 212 V HN 0.574 nan 8.190 nan 0.000 0.437 213 I N 5.548 126.129 120.570 0.018 0.000 2.336 213 I HA 0.383 4.553 4.170 -0.001 0.000 0.292 213 I C -0.314 175.814 176.117 0.018 0.000 0.991 213 I CA -0.510 60.818 61.300 0.047 0.000 1.227 213 I CB 1.717 39.755 38.000 0.063 0.000 1.366 213 I HN 0.392 nan 8.210 nan 0.000 0.466 214 L N 6.126 127.396 121.223 0.078 0.000 2.290 214 L HA 0.298 4.638 4.340 -0.001 0.000 0.284 214 L C -0.319 176.630 176.870 0.131 0.000 1.078 214 L CA 0.217 55.105 54.840 0.081 0.000 0.815 214 L CB 0.515 42.665 42.059 0.151 0.000 1.162 214 L HN 0.531 nan 8.230 nan 0.000 0.435 215 D N 0.998 121.457 120.400 0.099 0.000 2.476 215 D HA 0.126 4.766 4.640 -0.001 0.000 0.251 215 D C 0.749 177.117 176.300 0.113 0.000 1.291 215 D CA -0.270 53.808 54.000 0.130 0.000 0.939 215 D CB 1.702 42.583 40.800 0.134 0.000 1.221 215 D HN 0.477 nan 8.370 nan 0.000 0.567 216 S N 1.950 117.718 115.700 0.113 0.000 2.447 216 S HA -0.065 4.404 4.470 -0.001 0.000 0.233 216 S C 1.698 176.305 174.600 0.010 0.000 1.006 216 S CA 0.719 58.952 58.200 0.054 0.000 0.957 216 S CB 0.102 63.313 63.200 0.019 0.000 0.773 216 S HN 0.388 nan 8.310 nan 0.000 0.507 217 A N 1.190 124.028 122.820 0.029 0.000 2.251 217 A HA 0.338 4.658 4.320 -0.001 0.000 0.209 217 A C 0.918 178.457 177.584 -0.075 0.000 1.187 217 A CA 0.302 52.270 52.037 -0.114 0.000 0.823 217 A CB -0.373 18.432 19.000 -0.325 0.000 0.846 217 A HN 0.511 nan 8.150 nan 0.000 0.486 218 T N -0.624 113.924 114.554 -0.011 0.000 2.918 218 T HA 0.403 4.753 4.350 -0.001 0.000 0.286 218 T C 0.873 175.582 174.700 0.016 0.000 1.026 218 T CA 0.096 62.193 62.100 -0.005 0.000 1.031 218 T CB 1.707 70.578 68.868 0.004 0.000 1.046 218 T HN 0.296 nan 8.240 nan 0.000 0.479 219 S N -0.038 115.670 115.700 0.013 0.000 2.577 219 S HA 0.321 4.791 4.470 -0.001 0.000 0.219 219 S C 0.320 174.941 174.600 0.035 0.000 0.962 219 S CA -0.447 57.770 58.200 0.029 0.000 0.921 219 S CB -0.099 63.116 63.200 0.025 0.000 0.789 219 S HN 0.457 nan 8.310 nan 0.000 0.497 220 V N 1.817 121.746 119.914 0.025 0.000 2.919 220 V HA 0.543 4.663 4.120 -0.001 0.000 0.316 220 V C -0.813 175.304 176.094 0.040 0.000 1.077 220 V CA -1.146 61.168 62.300 0.022 0.000 0.977 220 V CB 1.838 33.651 31.823 -0.017 0.000 1.039 220 V HN 0.375 nan 8.190 nan 0.000 0.441 221 I N 2.942 123.539 120.570 0.045 0.000 2.378 221 I HA 0.437 4.607 4.170 -0.001 0.000 0.291 221 I C 0.278 176.398 176.117 0.005 0.000 0.992 221 I CA -0.061 61.269 61.300 0.050 0.000 1.154 221 I CB 1.601 39.655 38.000 0.090 0.000 1.315 221 I HN 0.817 nan 8.210 nan 0.000 0.448 222 T N 3.979 118.532 114.554 -0.003 0.000 2.940 222 T HA 0.858 5.208 4.350 -0.001 0.000 0.288 222 T C -0.667 173.967 174.700 -0.111 0.000 1.033 222 T CA -0.659 61.403 62.100 -0.065 0.000 1.033 222 T CB 2.290 71.106 68.868 -0.086 0.000 1.079 222 T HN 0.266 nan 8.240 nan 0.000 0.496 223 V N 2.632 122.399 119.914 -0.244 0.000 2.969 223 V HA 0.524 4.644 4.120 -0.001 0.000 0.304 223 V C -2.636 173.191 176.094 -0.445 0.000 1.192 223 V CA -2.184 59.817 62.300 -0.498 0.000 0.962 223 V CB 2.823 34.570 31.823 -0.127 0.000 1.045 223 V HN 0.854 nan 8.190 nan 0.000 0.428 224 P HA 0.171 nan 4.420 nan 0.000 0.269 224 P C 0.929 178.228 177.300 -0.002 0.000 1.209 224 P CA 0.267 63.207 63.100 -0.267 0.000 0.776 224 P CB 0.580 32.121 31.700 -0.264 0.000 0.876 225 T N 0.973 115.539 114.554 0.020 0.000 2.620 225 T HA -0.220 4.129 4.350 -0.001 0.000 0.267 225 T C 1.521 176.322 174.700 0.169 0.000 1.044 225 T CA 1.498 63.657 62.100 0.098 0.000 1.161 225 T CB -0.563 68.334 68.868 0.047 0.000 0.862 225 T HN 0.521 nan 8.240 nan 0.000 0.438 226 E N 0.019 120.295 120.200 0.126 0.000 2.118 226 E HA -0.095 4.255 4.350 -0.001 0.000 0.195 226 E C 1.901 178.605 176.600 0.172 0.000 0.992 226 E CA 0.904 57.377 56.400 0.123 0.000 0.804 226 E CB -0.421 29.337 29.700 0.096 0.000 0.741 226 E HN 0.576 nan 8.360 nan 0.000 0.458 227 F N 0.261 120.262 119.950 0.086 0.000 2.084 227 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 227 F C 2.235 178.161 175.800 0.210 0.000 1.111 227 F CA 1.243 59.327 58.000 0.139 0.000 1.224 227 F CB -0.352 38.726 39.000 0.129 0.000 0.991 227 F HN -0.043 nan 8.300 nan 0.000 0.471 228 F N 1.390 121.513 119.950 0.287 0.000 2.171 228 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 228 F C 2.137 178.004 175.800 0.112 0.000 1.090 228 F CA 1.664 59.798 58.000 0.223 0.000 1.293 228 F CB -0.651 38.453 39.000 0.173 0.000 1.013 228 F HN -0.049 nan 8.300 nan 0.000 0.486 229 N N 0.137 118.932 118.700 0.159 0.000 2.166 229 N HA -0.173 4.567 4.740 -0.001 0.000 0.186 229 N C 1.852 177.300 175.510 -0.104 0.000 1.019 229 N CA 1.105 54.160 53.050 0.009 0.000 0.856 229 N CB -0.481 38.032 38.487 0.042 0.000 0.993 229 N HN 0.359 nan 8.380 nan 0.000 0.426 230 Q N -0.103 119.642 119.800 -0.091 0.000 2.050 230 Q HA -0.091 4.248 4.340 -0.001 0.000 0.202 230 Q C 1.958 177.843 176.000 -0.192 0.000 0.980 230 Q CA 0.871 56.588 55.803 -0.143 0.000 0.840 230 Q CB -0.651 27.980 28.738 -0.177 0.000 0.898 230 Q HN 0.421 nan 8.270 nan 0.000 0.424 231 F N 0.965 120.706 119.950 -0.349 0.000 2.134 231 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 231 F C 2.109 177.655 175.800 -0.424 0.000 1.097 231 F CA 0.889 58.668 58.000 -0.367 0.000 1.264 231 F CB -0.329 38.496 39.000 -0.291 0.000 1.001 231 F HN -0.185 nan 8.300 nan 0.000 0.479 232 V N 0.886 120.356 119.914 -0.741 0.000 2.469 232 V HA -0.304 3.816 4.120 -0.001 0.000 0.251 232 V C 2.457 178.212 176.094 -0.564 0.000 1.064 232 V CA 2.224 64.070 62.300 -0.757 0.000 1.066 232 V CB -0.771 30.749 31.823 -0.506 0.000 0.667 232 V HN 0.528 nan 8.190 nan 0.000 0.461 233 E N -0.057 119.895 120.200 -0.413 0.000 2.072 233 E HA -0.183 4.167 4.350 -0.001 0.000 0.191 233 E C 2.303 178.691 176.600 -0.354 0.000 0.985 233 E CA 1.556 57.774 56.400 -0.303 0.000 0.801 233 E CB -0.085 29.499 29.700 -0.194 0.000 0.750 233 E HN 0.574 nan 8.360 nan 0.000 0.452 234 S N 0.511 115.962 115.700 -0.414 0.000 2.383 234 S HA -0.089 4.381 4.470 -0.001 0.000 0.227 234 S C 2.007 176.057 174.600 -0.918 0.000 1.026 234 S CA 0.899 58.833 58.200 -0.443 0.000 0.981 234 S CB -0.177 62.891 63.200 -0.220 0.000 0.818 234 S HN 0.484 nan 8.310 nan 0.000 0.472 235 A N 1.527 123.754 122.820 -0.989 0.000 1.877 235 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 235 A C 2.328 179.535 177.584 -0.627 0.000 1.186 235 A CA 1.928 53.403 52.037 -0.937 0.000 0.620 235 A CB -0.959 17.396 19.000 -1.077 0.000 0.822 235 A HN 0.455 nan 8.150 nan 0.000 0.443 236 S N -0.431 114.974 115.700 -0.493 0.000 2.368 236 S HA -0.133 4.337 4.470 -0.001 0.000 0.225 236 S C 1.894 176.340 174.600 -0.255 0.000 1.030 236 S CA 1.399 59.416 58.200 -0.304 0.000 0.999 236 S CB -0.578 62.477 63.200 -0.242 0.000 0.844 236 S HN 0.339 nan 8.310 nan 0.000 0.459 237 V N 1.900 121.641 119.914 -0.289 0.000 2.216 237 V HA -0.147 3.973 4.120 -0.001 0.000 0.242 237 V C 1.501 177.549 176.094 -0.077 0.000 1.042 237 V CA 1.850 64.066 62.300 -0.139 0.000 0.991 237 V CB -0.806 30.994 31.823 -0.039 0.000 0.633 237 V HN 0.723 nan 8.190 nan 0.000 0.449 238 F N 0.425 120.329 119.950 -0.076 0.000 2.954 238 F HA 0.514 5.041 4.527 -0.001 0.000 0.300 238 F C 0.779 176.554 175.800 -0.041 0.000 1.206 238 F CA -0.675 57.294 58.000 -0.053 0.000 1.345 238 F CB -0.996 37.976 39.000 -0.047 0.000 1.206 238 F HN 0.149 nan 8.300 nan 0.000 0.537 239 K N 0.525 120.895 120.400 -0.051 0.000 3.117 239 K HA -0.163 4.157 4.320 -0.001 0.000 0.269 239 K C -1.045 175.539 176.600 -0.027 0.000 1.098 239 K CA 0.401 56.677 56.287 -0.019 0.000 0.785 239 K CB -1.191 31.331 32.500 0.037 0.000 1.242 239 K HN 0.375 nan 8.250 nan 0.000 0.491 240 V N 3.042 122.888 119.914 -0.113 0.000 2.381 240 V HA 0.153 4.273 4.120 -0.001 0.000 0.257 240 V C -1.626 174.484 176.094 0.028 0.000 1.057 240 V CA -0.840 61.433 62.300 -0.046 0.000 1.013 240 V CB 0.493 32.260 31.823 -0.093 0.000 1.069 240 V HN 0.255 nan 8.190 nan 0.000 0.484 241 P HA 0.419 nan 4.420 nan 0.000 0.287 241 P C -0.734 176.491 177.300 -0.126 0.000 1.307 241 P CA 0.037 63.118 63.100 -0.031 0.000 0.777 241 P CB 0.629 32.301 31.700 -0.047 0.000 0.883 242 F N 0.331 120.277 119.950 -0.007 0.000 2.780 242 F HA 0.378 4.905 4.527 -0.001 0.000 0.394 242 F C 1.813 177.626 175.800 0.023 0.000 1.244 242 F CA -0.241 57.772 58.000 0.022 0.000 1.133 242 F CB 0.172 39.179 39.000 0.012 0.000 1.528 242 F HN 0.230 nan 8.300 nan 0.000 0.496 243 S N 0.518 116.345 115.700 0.213 0.000 2.817 243 S HA -0.124 4.345 4.470 -0.001 0.000 0.252 243 S C 1.091 175.775 174.600 0.139 0.000 1.397 243 S CA 0.006 58.303 58.200 0.162 0.000 0.986 243 S CB -0.323 62.976 63.200 0.165 0.000 0.947 243 S HN 0.574 nan 8.310 nan 0.000 0.554 244 L N -0.368 120.885 121.223 0.050 0.000 2.046 244 L HA 0.061 4.400 4.340 -0.001 0.000 0.208 244 L C 1.533 178.201 176.870 -0.337 0.000 1.077 244 L CA 1.758 56.476 54.840 -0.204 0.000 0.747 244 L CB -0.728 41.189 42.059 -0.236 0.000 0.896 244 L HN 0.739 nan 8.230 nan 0.000 0.432 245 Y N -2.103 118.302 120.300 0.175 0.000 2.584 245 Y HA 0.397 4.946 4.550 -0.001 0.000 0.254 245 Y C -0.095 176.036 175.900 0.384 0.000 1.177 245 Y CA -0.631 57.629 58.100 0.267 0.000 1.216 245 Y CB 0.503 39.066 38.460 0.171 0.000 1.172 245 Y HN -0.241 nan 8.280 nan 0.000 0.529 246 V N -0.113 120.122 119.914 0.535 0.000 2.604 246 V HA 0.651 4.770 4.120 -0.001 0.000 0.305 246 V C -0.042 176.257 176.094 0.343 0.000 1.043 246 V CA -0.515 62.020 62.300 0.390 0.000 0.888 246 V CB 1.904 33.879 31.823 0.254 0.000 0.995 246 V HN 0.140 nan 8.190 nan 0.000 0.429 247 T N 1.979 116.617 114.554 0.140 0.000 2.731 247 T HA 0.434 4.783 4.350 -0.001 0.000 0.300 247 T C -0.410 174.269 174.700 -0.034 0.000 1.283 247 T CA -0.267 61.774 62.100 -0.098 0.000 1.005 247 T CB 2.011 70.597 68.868 -0.470 0.000 1.420 247 T HN 0.660 nan 8.240 nan 0.000 0.503 248 T N 1.605 116.114 114.554 -0.075 0.000 2.907 248 T HA 0.193 4.542 4.350 -0.001 0.000 0.298 248 T C 1.468 176.154 174.700 -0.023 0.000 1.017 248 T CA -0.486 61.594 62.100 -0.034 0.000 1.118 248 T CB 0.414 69.256 68.868 -0.042 0.000 0.948 248 T HN 0.768 nan 8.240 nan 0.000 0.531 249 c N 2.235 120.834 118.600 -0.002 0.000 2.432 249 c HA 0.089 4.658 4.570 -0.001 0.000 0.282 249 c C 2.584 176.668 174.090 -0.011 0.000 1.388 249 c CA 0.378 56.707 56.329 0.000 0.000 1.777 249 c CB -1.350 41.165 42.510 0.009 0.000 1.882 249 c HN 1.085 nan 8.230 nan 0.000 0.520 250 G N 0.518 109.310 108.800 -0.013 0.000 3.088 250 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.212 250 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.212 250 G C 0.554 175.443 174.900 -0.019 0.000 1.173 250 G CA 0.005 45.097 45.100 -0.014 0.000 0.779 250 G HN 0.474 nan 8.290 nan 0.000 0.540 254 K N 1.464 121.887 120.400 0.039 0.000 2.632 254 K HA 0.422 4.742 4.320 -0.001 0.000 0.196 254 K C -0.102 176.566 176.600 0.113 0.000 1.023 254 K CA -0.117 56.214 56.287 0.074 0.000 1.098 254 K CB -0.583 31.963 32.500 0.076 0.000 0.862 254 K HN 0.473 nan 8.250 nan 0.000 0.504 255 L N 2.402 123.693 121.223 0.113 0.000 2.326 255 L HA 0.313 4.653 4.340 -0.001 0.000 0.278 255 L C -1.861 175.105 176.870 0.160 0.000 1.092 255 L CA -2.157 52.792 54.840 0.182 0.000 0.810 255 L CB 0.763 42.964 42.059 0.236 0.000 1.153 255 L HN 0.114 nan 8.230 nan 0.000 0.439 256 P HA 0.199 nan 4.420 nan 0.000 0.276 256 P C -0.802 176.638 177.300 0.234 0.000 1.261 256 P CA -0.492 62.611 63.100 0.005 0.000 0.800 256 P CB 0.740 32.267 31.700 -0.288 0.000 1.066 257 T N 1.289 115.998 114.554 0.257 0.000 2.799 257 T HA 0.282 4.632 4.350 -0.001 0.000 0.286 257 T C -0.043 174.952 174.700 0.491 0.000 0.973 257 T CA -0.300 62.037 62.100 0.394 0.000 1.035 257 T CB 0.269 69.278 68.868 0.236 0.000 0.932 257 T HN 0.167 nan 8.240 nan 0.000 0.469 258 L N 4.425 125.980 121.223 0.554 0.000 2.369 258 L HA 0.277 4.616 4.340 -0.001 0.000 0.279 258 L C 0.149 177.120 176.870 0.167 0.000 1.108 258 L CA 0.285 55.309 54.840 0.305 0.000 0.852 258 L CB -0.144 41.972 42.059 0.095 0.000 1.169 258 L HN 0.623 nan 8.230 nan 0.000 0.452 259 E N 4.883 125.094 120.200 0.019 0.000 2.171 259 E HA 0.299 4.649 4.350 -0.001 0.000 0.271 259 E C -1.565 174.914 176.600 -0.200 0.000 0.916 259 E CA -0.526 55.884 56.400 0.017 0.000 0.774 259 E CB 1.385 31.106 29.700 0.035 0.000 1.128 259 E HN 0.398 nan 8.360 nan 0.000 0.403 260 Y N 2.279 122.607 120.300 0.046 0.000 2.402 260 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 260 Y C 0.029 175.904 175.900 -0.040 0.000 0.960 260 Y CA -1.054 57.030 58.100 -0.027 0.000 1.228 260 Y CB 0.997 39.415 38.460 -0.069 0.000 1.120 260 Y HN 0.208 nan 8.280 nan 0.000 0.491 261 R N 1.741 122.271 120.500 0.049 0.000 2.265 261 R HA 0.523 4.862 4.340 -0.001 0.000 0.328 261 R C -0.271 176.023 176.300 -0.010 0.000 0.969 261 R CA -0.539 55.544 56.100 -0.028 0.000 0.832 261 R CB 1.313 31.587 30.300 -0.042 0.000 1.139 261 R HN 0.648 nan 8.270 nan 0.000 0.457 262 S N 2.023 117.695 115.700 -0.047 0.000 2.693 262 S HA 0.351 4.821 4.470 -0.001 0.000 0.276 262 S C -1.654 172.937 174.600 -0.015 0.000 1.192 262 S CA -1.241 56.961 58.200 0.004 0.000 0.994 262 S CB 1.451 64.685 63.200 0.056 0.000 1.012 262 S HN 0.302 nan 8.310 nan 0.000 0.550 263 P HA 0.037 nan 4.420 nan 0.000 0.223 263 P C 0.275 177.574 177.300 -0.001 0.000 1.144 263 P CA 1.212 64.318 63.100 0.009 0.000 0.783 263 P CB -0.182 31.534 31.700 0.026 0.000 0.771 264 N N -2.376 116.322 118.700 -0.004 0.000 2.193 264 N HA 0.097 4.837 4.740 -0.001 0.000 0.210 264 N C 0.248 175.723 175.510 -0.058 0.000 1.215 264 N CA -0.133 52.912 53.050 -0.007 0.000 0.901 264 N CB 0.533 39.041 38.487 0.036 0.000 1.060 264 N HN -0.078 nan 8.380 nan 0.000 0.508 265 K N 0.705 121.019 120.400 -0.145 0.000 2.546 265 K HA 0.394 4.713 4.320 -0.001 0.000 0.264 265 K C -1.916 174.371 176.600 -0.522 0.000 0.937 265 K CA -0.473 55.622 56.287 -0.319 0.000 0.833 265 K CB 2.103 34.388 32.500 -0.358 0.000 1.378 265 K HN -0.288 nan 8.250 nan 0.000 0.432 266 V N 4.532 124.152 119.914 -0.490 0.000 2.398 266 V HA 0.476 4.595 4.120 -0.001 0.000 0.286 266 V C -1.099 174.697 176.094 -0.497 0.000 1.026 266 V CA -0.599 61.452 62.300 -0.415 0.000 0.868 266 V CB 0.811 32.531 31.823 -0.172 0.000 0.982 266 V HN 0.623 nan 8.190 nan 0.000 0.443 267 Y N 2.390 122.679 120.300 -0.017 0.000 2.387 267 Y HA 0.697 5.247 4.550 -0.001 0.000 0.336 267 Y C 0.711 176.753 175.900 0.237 0.000 1.067 267 Y CA -0.831 57.252 58.100 -0.028 0.000 1.114 267 Y CB 1.996 40.245 38.460 -0.353 0.000 1.208 267 Y HN 0.703 nan 8.280 nan 0.000 0.458 268 T N 0.505 115.351 114.554 0.486 0.000 2.909 268 T HA 0.708 5.057 4.350 -0.001 0.000 0.299 268 T C -1.589 173.384 174.700 0.456 0.000 1.073 268 T CA -0.840 61.514 62.100 0.424 0.000 0.999 268 T CB 1.537 70.567 68.868 0.270 0.000 1.098 268 T HN 0.285 nan 8.240 nan 0.000 0.477 269 L N 2.489 123.983 121.223 0.451 0.000 2.372 269 L HA 0.473 4.813 4.340 -0.001 0.000 0.273 269 L C 0.129 177.241 176.870 0.404 0.000 0.989 269 L CA -0.485 54.606 54.840 0.419 0.000 0.841 269 L CB 1.295 43.671 42.059 0.528 0.000 1.225 269 L HN 0.826 nan 8.230 nan 0.000 0.414 270 E N 4.682 125.014 120.200 0.220 0.000 2.345 270 E HA 0.246 4.596 4.350 -0.001 0.000 0.259 270 E C -1.705 174.787 176.600 -0.179 0.000 1.117 270 E CA -1.601 54.868 56.400 0.115 0.000 0.913 270 E CB 0.470 30.204 29.700 0.056 0.000 1.057 270 E HN 0.326 nan 8.360 nan 0.000 0.432 271 P HA -0.301 nan 4.420 nan 0.000 0.217 271 P C 1.187 178.208 177.300 -0.464 0.000 1.162 271 P CA 1.551 64.151 63.100 -0.833 0.000 0.901 271 P CB 0.114 31.630 31.700 -0.307 0.000 0.793 272 K N -0.635 119.641 120.400 -0.207 0.000 2.259 272 K HA -0.275 4.044 4.320 -0.001 0.000 0.206 272 K C 1.630 178.182 176.600 -0.081 0.000 1.044 272 K CA 1.845 58.068 56.287 -0.106 0.000 0.931 272 K CB -0.117 32.350 32.500 -0.056 0.000 0.726 272 K HN 0.224 nan 8.250 nan 0.000 0.467 273 Q N -1.853 117.894 119.800 -0.089 0.000 2.378 273 Q HA 0.008 4.348 4.340 -0.001 0.000 0.229 273 Q C 0.742 176.809 176.000 0.112 0.000 0.882 273 Q CA 0.305 56.122 55.803 0.023 0.000 0.936 273 Q CB 0.524 29.312 28.738 0.083 0.000 1.092 273 Q HN 0.547 nan 8.270 nan 0.000 0.535 274 Y N -2.123 118.253 120.300 0.128 0.000 2.555 274 Y HA 0.521 5.070 4.550 -0.001 0.000 0.259 274 Y C -0.432 175.552 175.900 0.139 0.000 1.179 274 Y CA -0.869 57.311 58.100 0.133 0.000 1.230 274 Y CB 0.618 39.160 38.460 0.137 0.000 1.146 274 Y HN -0.144 nan 8.280 nan 0.000 0.526 275 L N 2.352 123.650 121.223 0.126 0.000 2.341 275 L HA 0.495 4.835 4.340 -0.001 0.000 0.278 275 L C -0.831 176.101 176.870 0.103 0.000 1.005 275 L CA -1.355 53.569 54.840 0.140 0.000 0.818 275 L CB 1.580 43.665 42.059 0.043 0.000 1.259 275 L HN 0.137 nan 8.230 nan 0.000 0.418 276 E N 5.040 125.311 120.200 0.117 0.000 2.183 276 E HA 0.513 4.862 4.350 -0.001 0.000 0.271 276 E C -2.192 174.453 176.600 0.076 0.000 0.919 276 E CA -1.835 54.613 56.400 0.081 0.000 0.781 276 E CB 1.811 31.555 29.700 0.073 0.000 1.140 276 E HN 0.283 nan 8.360 nan 0.000 0.402 277 P HA 0.110 nan 4.420 nan 0.000 0.342 277 P C 0.634 177.963 177.300 0.048 0.000 1.397 277 P CA -0.076 63.054 63.100 0.049 0.000 0.838 277 P CB 0.822 32.543 31.700 0.035 0.000 2.030 278 E N -0.286 119.933 120.200 0.031 0.000 2.154 278 E HA -0.229 4.121 4.350 -0.001 0.000 0.240 278 E C 0.346 176.959 176.600 0.022 0.000 1.059 278 E CA 2.073 58.488 56.400 0.024 0.000 0.954 278 E CB -0.721 28.991 29.700 0.022 0.000 0.842 278 E HN 0.528 nan 8.360 nan 0.000 0.508 279 S N -2.999 112.710 115.700 0.016 0.000 2.931 279 S HA 0.233 4.703 4.470 -0.001 0.000 0.276 279 S C -0.205 174.406 174.600 0.018 0.000 0.709 279 S CA 0.146 58.357 58.200 0.019 0.000 0.744 279 S CB 0.063 63.278 63.200 0.024 0.000 0.942 279 S HN 0.375 nan 8.310 nan 0.000 0.570 280 A N 4.445 127.276 122.820 0.019 0.000 2.014 280 A HA 0.370 4.689 4.320 -0.001 0.000 0.218 280 A C 0.829 178.425 177.584 0.021 0.000 1.163 280 A CA 0.754 52.801 52.037 0.017 0.000 0.652 280 A CB -0.204 18.805 19.000 0.016 0.000 0.808 280 A HN 0.769 nan 8.150 nan 0.000 0.449 281 L N -0.880 120.361 121.223 0.030 0.000 2.334 281 L HA 0.483 4.822 4.340 -0.001 0.000 0.273 281 L C -0.966 175.937 176.870 0.055 0.000 1.013 281 L CA -0.685 54.181 54.840 0.043 0.000 0.816 281 L CB 1.905 43.995 42.059 0.051 0.000 1.278 281 L HN 0.163 nan 8.230 nan 0.000 0.431 282 c N 2.764 121.407 118.600 0.073 0.000 2.898 282 c HA 0.583 5.153 4.570 -0.001 0.000 0.304 282 c C -0.171 174.011 174.090 0.152 0.000 1.237 282 c CA -0.677 55.709 56.329 0.094 0.000 1.529 282 c CB 2.353 44.909 42.510 0.076 0.000 2.021 282 c HN 0.772 nan 8.230 nan 0.000 0.474 283 M N 2.480 122.183 119.600 0.172 0.000 2.383 283 M HA 0.488 4.967 4.480 -0.001 0.000 0.325 283 M C -1.081 175.394 176.300 0.292 0.000 1.092 283 M CA -0.762 54.680 55.300 0.235 0.000 0.961 283 M CB 1.305 34.006 32.600 0.168 0.000 1.672 283 M HN 0.496 nan 8.290 nan 0.000 0.438 284 L N 4.123 125.598 121.223 0.420 0.000 2.500 284 L HA 0.050 4.390 4.340 -0.001 0.000 0.272 284 L C 0.614 177.681 176.870 0.329 0.000 1.149 284 L CA 0.647 55.774 54.840 0.478 0.000 0.897 284 L CB -0.214 42.218 42.059 0.621 0.000 1.178 284 L HN 0.637 nan 8.230 nan 0.000 0.473 285 N N 4.627 123.499 118.700 0.288 0.000 2.410 285 N HA 0.157 4.896 4.740 -0.001 0.000 0.231 285 N C -0.659 174.923 175.510 0.121 0.000 1.172 285 N CA 0.100 53.251 53.050 0.168 0.000 0.849 285 N CB -0.290 38.292 38.487 0.159 0.000 1.116 285 N HN 0.493 nan 8.380 nan 0.000 0.485 286 I N 0.500 121.147 120.570 0.127 0.000 2.355 286 I HA 0.216 4.386 4.170 -0.001 0.000 0.288 286 I C -0.483 175.624 176.117 -0.017 0.000 0.999 286 I CA -1.096 60.226 61.300 0.036 0.000 1.163 286 I CB 1.838 39.829 38.000 -0.016 0.000 1.316 286 I HN -0.202 nan 8.210 nan 0.000 0.454 287 V N 9.026 128.882 119.914 -0.096 0.000 2.384 287 V HA 0.563 4.682 4.120 -0.001 0.000 0.287 287 V C -2.332 173.643 176.094 -0.198 0.000 1.020 287 V CA -2.156 60.034 62.300 -0.183 0.000 0.850 287 V CB 1.886 33.595 31.823 -0.191 0.000 0.987 287 V HN 0.490 nan 8.190 nan 0.000 0.436 288 P HA 0.412 nan 4.420 nan 0.000 0.276 288 P C -0.934 176.278 177.300 -0.146 0.000 1.253 288 P CA 0.214 63.183 63.100 -0.219 0.000 0.766 288 P CB 0.352 31.866 31.700 -0.310 0.000 0.845 289 I N 1.689 122.182 120.570 -0.130 0.000 2.722 289 I HA 0.284 4.454 4.170 -0.001 0.000 0.292 289 I C -0.600 175.452 176.117 -0.108 0.000 1.267 289 I CA -0.777 60.462 61.300 -0.102 0.000 1.036 289 I CB 2.666 40.610 38.000 -0.094 0.000 1.281 289 I HN 0.047 nan 8.210 nan 0.000 0.423 290 D N 6.634 126.989 120.400 -0.075 0.000 2.468 290 D HA 0.297 4.937 4.640 -0.001 0.000 0.218 290 D C 0.936 177.203 176.300 -0.055 0.000 1.155 290 D CA -0.074 53.884 54.000 -0.069 0.000 0.924 290 D CB 1.779 42.553 40.800 -0.042 0.000 1.029 290 D HN 0.500 nan 8.370 nan 0.000 0.515 291 L N 1.020 122.204 121.223 -0.065 0.000 2.307 291 L HA 0.139 4.479 4.340 -0.001 0.000 0.211 291 L C 1.111 177.966 176.870 -0.026 0.000 1.099 291 L CA 0.680 55.495 54.840 -0.041 0.000 0.816 291 L CB 0.170 42.205 42.059 -0.040 0.000 0.952 291 L HN 0.376 nan 8.230 nan 0.000 0.455 297 N N 1.241 119.957 118.700 0.027 0.000 2.721 297 N HA -0.143 4.596 4.740 -0.001 0.000 0.249 297 N C -1.294 174.305 175.510 0.148 0.000 1.072 297 N CA 1.726 54.833 53.050 0.096 0.000 0.710 297 N CB -1.032 37.533 38.487 0.131 0.000 0.993 297 N HN 0.628 nan 8.380 nan 0.000 0.547 298 T N 0.750 115.304 114.554 0.000 0.000 2.794 298 T HA 0.644 4.993 4.350 -0.001 0.000 0.280 298 T C -0.104 174.531 174.700 -0.108 0.000 0.987 298 T CA -0.244 61.885 62.100 0.047 0.000 0.993 298 T CB 0.805 69.679 68.868 0.010 0.000 0.939 298 T HN 0.030 nan 8.240 nan 0.000 0.449 299 F N 1.493 121.403 119.950 -0.066 0.000 2.546 299 F HA 0.659 5.185 4.527 -0.001 0.000 0.320 299 F C -0.136 175.621 175.800 -0.072 0.000 1.076 299 F CA -1.111 56.840 58.000 -0.081 0.000 0.928 299 F CB 1.639 40.597 39.000 -0.071 0.000 1.189 299 F HN 0.175 nan 8.300 nan 0.000 0.465 300 V N 3.893 123.859 119.914 0.086 0.000 2.555 300 V HA 0.468 4.587 4.120 -0.001 0.000 0.302 300 V C -0.453 175.626 176.094 -0.025 0.000 1.038 300 V CA -0.844 61.468 62.300 0.020 0.000 0.887 300 V CB 2.009 33.839 31.823 0.012 0.000 0.991 300 V HN 0.505 nan 8.190 nan 0.000 0.434 301 L N 4.502 125.659 121.223 -0.109 0.000 2.276 301 L HA 0.712 5.052 4.340 -0.001 0.000 0.286 301 L C 0.806 177.667 176.870 -0.015 0.000 1.024 301 L CA -0.046 54.697 54.840 -0.162 0.000 0.826 301 L CB 1.218 42.953 42.059 -0.541 0.000 1.211 301 L HN 0.801 nan 8.230 nan 0.000 0.422 302 G N 1.041 109.872 108.800 0.051 0.000 2.782 302 G HA2 0.154 4.114 3.960 -0.001 0.000 0.201 302 G HA3 0.154 4.114 3.960 -0.001 0.000 0.201 302 G C 0.122 175.094 174.900 0.119 0.000 1.374 302 G CA -0.162 44.983 45.100 0.076 0.000 1.039 302 G HN 0.530 nan 8.290 nan 0.000 0.576 303 D N 0.560 121.013 120.400 0.089 0.000 2.158 303 D HA -0.057 4.583 4.640 -0.001 0.000 0.197 303 D C -0.242 176.119 176.300 0.102 0.000 0.995 303 D CA 1.395 55.445 54.000 0.083 0.000 0.846 303 D CB -0.742 40.088 40.800 0.049 0.000 0.941 303 D HN 0.110 nan 8.370 nan 0.000 0.456 304 P HA -0.161 nan 4.420 nan 0.000 0.216 304 P C 1.503 178.902 177.300 0.166 0.000 1.153 304 P CA 0.864 64.044 63.100 0.132 0.000 0.858 304 P CB -0.156 31.644 31.700 0.167 0.000 0.789 305 F N -0.135 119.863 119.950 0.080 0.000 2.102 305 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 305 F C 2.254 178.135 175.800 0.134 0.000 1.105 305 F CA 1.694 59.759 58.000 0.109 0.000 1.239 305 F CB -0.654 38.346 39.000 -0.001 0.000 0.991 305 F HN -0.261 nan 8.300 nan 0.000 0.474 306 M N -0.522 119.228 119.600 0.250 0.000 2.476 306 M HA -0.106 4.374 4.480 -0.001 0.000 0.262 306 M C 2.003 178.290 176.300 -0.021 0.000 1.079 306 M CA 1.122 56.496 55.300 0.123 0.000 1.104 306 M CB -0.254 32.424 32.600 0.129 0.000 1.409 306 M HN 0.026 nan 8.290 nan 0.000 0.467 307 R N 0.028 120.507 120.500 -0.034 0.000 2.189 307 R HA -0.089 4.250 4.340 -0.001 0.000 0.218 307 R C 2.150 178.361 176.300 -0.148 0.000 1.074 307 R CA 0.962 57.006 56.100 -0.094 0.000 0.991 307 R CB 0.018 30.286 30.300 -0.054 0.000 0.883 307 R HN 0.321 nan 8.270 nan 0.000 0.457 308 K N -0.566 119.715 120.400 -0.198 0.000 2.141 308 K HA 0.011 4.330 4.320 -0.001 0.000 0.202 308 K C -0.358 175.928 176.600 -0.523 0.000 1.045 308 K CA 0.554 56.621 56.287 -0.366 0.000 0.971 308 K CB 0.337 32.574 32.500 -0.438 0.000 0.795 308 K HN -0.064 nan 8.250 nan 0.000 0.459 309 Y N 0.615 120.727 120.300 -0.314 0.000 2.335 309 Y HA 0.218 4.767 4.550 -0.001 0.000 0.339 309 Y C -0.242 175.634 175.900 -0.040 0.000 0.987 309 Y CA -1.380 56.594 58.100 -0.209 0.000 1.140 309 Y CB 0.769 38.959 38.460 -0.449 0.000 1.173 309 Y HN -0.024 nan 8.280 nan 0.000 0.486 310 F N 4.147 124.119 119.950 0.038 0.000 2.518 310 F HA 0.381 4.907 4.527 -0.002 0.000 0.359 310 F C 0.256 176.000 175.800 -0.094 0.000 1.118 310 F CA -0.335 57.671 58.000 0.010 0.000 1.287 310 F CB 0.530 39.600 39.000 0.116 0.000 1.132 310 F HN 0.504 nan 8.300 nan 0.000 0.587 311 T N 3.713 117.764 114.554 -0.839 0.000 2.893 311 T HA 0.711 5.061 4.350 -0.001 0.000 0.293 311 T C -1.137 172.786 174.700 -1.296 0.000 1.027 311 T CA -0.902 60.605 62.100 -0.988 0.000 0.988 311 T CB 1.271 69.707 68.868 -0.719 0.000 1.043 311 T HN 0.491 nan 8.240 nan 0.000 0.461 312 V N 3.000 122.111 119.914 -1.339 0.000 2.495 312 V HA 0.491 4.611 4.120 -0.001 0.000 0.298 312 V C -1.378 173.938 176.094 -1.297 0.000 1.031 312 V CA -0.964 60.704 62.300 -1.054 0.000 0.871 312 V CB 1.220 32.647 31.823 -0.660 0.000 0.988 312 V HN 0.949 nan 8.190 nan 0.000 0.432 313 Y N 2.135 121.757 120.300 -1.129 0.000 2.338 313 Y HA 0.495 5.044 4.550 -0.001 0.000 0.328 313 Y C -0.100 175.234 175.900 -0.942 0.000 0.965 313 Y CA -0.752 56.416 58.100 -1.554 0.000 1.208 313 Y CB 1.492 38.219 38.460 -2.887 0.000 1.132 313 Y HN 0.529 nan 8.280 nan 0.000 0.469 314 D N 2.633 122.866 120.400 -0.279 0.000 2.441 314 D HA 0.143 4.782 4.640 -0.001 0.000 0.231 314 D C -0.092 176.338 176.300 0.217 0.000 1.073 314 D CA -0.372 53.622 54.000 -0.010 0.000 0.850 314 D CB 0.662 41.449 40.800 -0.021 0.000 1.062 314 D HN 0.493 nan 8.370 nan 0.000 0.524 315 Y N 1.644 122.085 120.300 0.235 0.000 2.263 315 Y HA -0.103 4.446 4.550 -0.002 0.000 0.292 315 Y C 1.968 177.979 175.900 0.185 0.000 1.130 315 Y CA 0.666 58.808 58.100 0.069 0.000 1.179 315 Y CB 0.135 38.496 38.460 -0.165 0.000 0.998 315 Y HN 0.370 nan 8.280 nan 0.000 0.532 316 D N -0.079 120.509 120.400 0.313 0.000 2.092 316 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 316 D C 1.235 177.711 176.300 0.294 0.000 0.994 316 D CA 1.423 55.571 54.000 0.247 0.000 0.828 316 D CB -0.370 40.514 40.800 0.140 0.000 0.963 316 D HN 0.408 nan 8.370 nan 0.000 0.450 317 N N -0.155 118.687 118.700 0.236 0.000 2.280 317 N HA -0.046 4.693 4.740 -0.001 0.000 0.192 317 N C -0.381 175.303 175.510 0.290 0.000 1.109 317 N CA 0.021 53.174 53.050 0.172 0.000 0.855 317 N CB 0.330 38.810 38.487 -0.010 0.000 0.974 317 N HN 0.410 nan 8.380 nan 0.000 0.482 318 H N 0.514 119.710 119.070 0.211 0.000 2.692 318 H HA -0.126 4.429 4.556 -0.001 0.000 0.316 318 H C -0.260 175.169 175.328 0.168 0.000 1.176 318 H CA 0.936 57.119 56.048 0.225 0.000 1.142 318 H CB -1.724 28.076 29.762 0.063 0.000 1.475 318 H HN 0.304 nan 8.280 nan 0.000 0.423 319 T N -2.692 112.028 114.554 0.277 0.000 2.903 319 T HA 0.667 5.017 4.350 -0.001 0.000 0.299 319 T C -0.005 174.782 174.700 0.144 0.000 1.093 319 T CA -0.913 61.300 62.100 0.189 0.000 1.002 319 T CB 3.061 71.981 68.868 0.086 0.000 1.127 319 T HN 0.031 nan 8.240 nan 0.000 0.488 320 V N 0.999 120.922 119.914 0.015 0.000 2.513 320 V HA 0.802 4.922 4.120 -0.001 0.000 0.299 320 V C 0.696 176.487 176.094 -0.505 0.000 1.035 320 V CA -0.469 61.577 62.300 -0.423 0.000 0.889 320 V CB 1.787 33.273 31.823 -0.562 0.000 0.988 320 V HN 1.270 nan 8.190 nan 0.000 0.440 321 G N 3.134 111.443 108.800 -0.819 0.000 2.416 321 G HA2 0.729 4.689 3.960 -0.001 0.000 0.329 321 G HA3 0.729 4.689 3.960 -0.001 0.000 0.329 321 G C -1.407 172.820 174.900 -1.123 0.000 1.173 321 G CA -0.302 44.209 45.100 -0.981 0.000 0.929 321 G HN 0.399 nan 8.290 nan 0.000 0.475 322 F N 0.474 120.126 119.950 -0.496 0.000 2.563 322 F HA 0.802 5.329 4.527 0.000 0.000 0.316 322 F C 0.375 176.098 175.800 -0.129 0.000 1.076 322 F CA -0.641 57.148 58.000 -0.352 0.000 0.921 322 F CB 2.894 41.570 39.000 -0.539 0.000 1.209 322 F HN 0.748 nan 8.300 nan 0.000 0.462 323 A N 1.720 124.695 122.820 0.259 0.000 2.605 323 A HA 0.663 4.983 4.320 -0.001 0.000 0.294 323 A C -1.877 175.929 177.584 0.370 0.000 1.062 323 A CA -0.804 51.419 52.037 0.310 0.000 0.682 323 A CB 0.935 19.981 19.000 0.078 0.000 1.278 323 A HN 0.613 nan 8.150 nan 0.000 0.410 324 L N 1.750 123.129 121.223 0.260 0.000 2.534 324 L HA 0.380 4.719 4.340 -0.001 0.000 0.271 324 L C 1.209 178.170 176.870 0.152 0.000 1.178 324 L CA 1.165 56.022 54.840 0.029 0.000 0.907 324 L CB 0.275 42.342 42.059 0.013 0.000 1.164 324 L HN 0.917 nan 8.230 nan 0.000 0.482 325 A N 5.631 128.506 122.820 0.092 0.000 2.445 325 A HA 0.417 4.736 4.320 -0.001 0.000 0.242 325 A C 0.303 177.991 177.584 0.174 0.000 1.075 325 A CA -0.238 51.927 52.037 0.214 0.000 0.777 325 A CB 0.136 19.196 19.000 0.099 0.000 1.013 325 A HN 0.766 nan 8.150 nan 0.000 0.493 326 K N 0.000 120.553 120.400 0.254 0.000 2.780 326 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 326 K CA 0.000 56.381 56.287 0.157 0.000 0.838 326 K CB 0.000 32.541 32.500 0.068 0.000 1.064 326 K HN 0.000 nan 8.250 nan 0.000 0.543